Todas as Publicações do INCT-MI

@article{Focassio2023,

title = {Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations},

author = {Bruno Focassio and Michelangelo Domina and Urvesh Patil and Adalberto Fazzio and Stefano Sanvito},

doi = {10.1038/s41524-023-01053-0},

issn = {2057-3960},

year  = {2023},

date = {2023-12-00},

journal = {npj Comput Mater},

volume = {9},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {AbstractKohn–Sham density functional theory (KS-DFT) is a powerful method to obtain key materials’ properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To address this issue, machine learning (ML) models can be used as surrogates to find the ground-state charge density and reduce the computational overheads. We develop a grid-centred structural representation, based on Jacobi and Legendre polynomials combined with a linear regression, to accurately learn the converged DFT charge density. This integrates into a ML pipeline that can return any density-dependent observable, including energy and forces, at the quality of a converged DFT calculation, but at a fraction of the computational cost. Fast scanning of energy landscapes and producing starting densities for the DFT self-consistent cycle are among the applications of our scheme.},

keywords = {Computer Science Applications, General Materials Science, Mechanics of Materials, Modeling and Simulation},

pubstate = {published},

tppubtype = {article}

}

@article{BENATTO2024109015,

title = {PLQ−sim: A computational tool for simulating photoluminescence quenching dynamics in organic donor/acceptor blends},

author = {Leandro Benatto and Omar Mesquita and Lucimara S. Roman and Rodrigo B. Capaz and Graziâni Candiotto and Marlus Koehler},

url = {https://www.sciencedirect.com/science/article/pii/S0010465523003600},

doi = {https://doi.org/10.1016/j.cpc.2023.109015},

issn = {0010-4655},

year  = {2023},

date = {2023-11-24},

urldate = {2023-11-24},

journal = {Computer Physics Communications},

volume = {296},

pages = {109015},

abstract = {Photoluminescence Quenching Simulator (PLQ−Sim) is a user−friendly software to study the photoexcited state dynamics at the interface between two organic semiconductors forming a blend: an electron donor (D), and an electron acceptor (A). Its main function is to provide substantial information on the photophysical processes relevant to organic photovoltaic and photothermal devices, such as charge transfer state formation and subsequent free charge generation or exciton recombination. From input parameters provided by the user, the program calculates the transfer rates of the D/A blend and employs a kinetic model that provides the photoluminescence quenching efficiency for initial excitation in the donor or acceptor. When calculating the rates, the user can choose to use disorder parameters to better describe the system. In addition, the program was developed to address energy transfer phenomena that are commonly present in organic blends. The time evolution of state populations is also calculated providing relevant information for the user. In this article, we present the theory behind the kinetic model, along with suggestions for methods to obtain the input parameters. A detailed demonstration of the program, its applicability, and an analysis of the outputs are also presented. PLQ−Sim is license free software that can be run via dedicated webserver nanocalc.org or downloading the program executables (for Unix, Windows, and macOS) from the PLQ-Sim repository on GitHub.},

keywords = {Charge transfer, Energy transfer, Exciton, Organic semiconductor, Photoluminescence quenching, Software},

pubstate = {published},

tppubtype = {article}

}

@article{D3CP04267G,

title = {Topological Line Defects in Hexagonal SiC Monolayer},

author = {Wallace P. Morais and Guilherme Janone Inacio and Rodrigo G. Amorim and Wendel Silva Paz and Fernando Nespoli Nassar Pansini and Fábio Arthur Arthur Leão de Souza},

url = {http://dx.doi.org/10.1039/D3CP04267G},

doi = {10.1039/D3CP04267G},

year  = {2023},

date = {2023-11-21},

urldate = {2023-01-01},

journal = {Phys. Chem. Chem. Phys.},

pages = {-},

publisher = {The Royal Society of Chemistry},

abstract = {Defect engineering of two-dimensional (2D) materials offer an unprecedented route to increase their functionality and broaden their applicability. In light of the recent synthesis of the 2D Silicon Carbide (SiC), a deep understanding of the effect of defects on the physical and chemical properties of this new SiC allotrope becomes highly desirable. This study investigates 585 extended line defects (ELDs) in hexagonal SiC considering three types of interstitial atom pairs (SiSi-, SiC-, and CC-ELD) and using computational methods like Density Functional Theory, Born-Oppenheimer Molecular Dynamics, and Kinetic Monte-Carlo (KMC). Results show that the formation of all ELD systems is endothermic, with the CC-ELD structure showing the highest stability at 300 K. To further characterize the ELDs, simulated Scanning Tunneling Microscopy (STM) is employed, and successfully allow identify and distinguish the three types of ELDs. Although pristine SiC has a direct band gap of 2.48 eV, the presence of ELDs introduces mid-gap states derived from the $p_z$ orbitals at the defect sites. Furthermore, our findings reveal that the ELD region displays enhanced reactivity towards hydrogen adsorption, which was confirmed by KMC simulations. Overall, this research provides valuable insights into the structural, electronic, and reactivity properties of ELDs in hexagonal SiC monolayers and paves the way for potential applications in areas such as catalysis, optoelectronics, and surface science.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{araújo2023design,

title = {Design of spin-orbital-textures in ferromagnetic/topological insulator interfaces},

author = {A. L. Araújo and F. Crasto de Lima and C. H. Lewenkopf and Adalberto Fazzio},

url = {https://arxiv.org/abs/2311.11084},

doi = { https://doi.org/10.48550/arXiv.2311.11084},

year  = {2023},

date = {2023-11-18},

urldate = {2023-01-01},

abstract = {Spin-orbital textures in topological insulators due to the spin locking with the electron momentum, play an important role in spintronic phenomena that arise from the interplay between charge and spin degrees of freedom. We have explored interfaces between a ferromagnetic system (CrI3) and a topological insulator (Bi2Se3) that allow the manipulation of spin-orbital textures. Within an {it ab initio} approach we have extracted the spin-orbital-textures dependence of experimentally achievable interface designs. The presence of the ferromagnetic system introduces anisotropic transport of the electronic spin and charge. From a parameterized Hamiltonian model we capture the anisotropic backscattering behavior, showing its extension to other ferromagnetic/topological insulator interfaces. We verified that the van der Waals TI/MI interface is an excellent platform for controlling the spin degree of freedom arising from topological states, providing a rich family of unconventional spin texture configurations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acsami.3c10868,

title = {Unlocking the Potential of Nanoribbon-Based Sb2S3/Sb2Se3 van-der-Waals Heterostructure for Solar-Energy-Conversion and Optoelectronics Applications},

author = {Vinícius G. Garcia and Nathanael N. Batista and Diego A. Aldave and Rodrigo B. Capaz and Juan José Palacios and Marcos G. Menezes and Wendel S. Paz},

url = {https://doi.org/10.1021/acsami.3c10868},

doi = {10.1021/acsami.3c10868},

year  = {2023},

date = {2023-11-15},

journal = {ACS Applied Materials & Interfaces},

volume = {0},

number = {0},

pages = {null},

abstract = {High-performance nanosized optoelectronic devices based on van der Waals (vdW) heterostructures have significant potential for use in a variety of applications. However, the investigation of nanoribbon-based vdW heterostructures are still mostly unexplored. In this study, based on first-principles calculations, we demonstrate that a Sb2S3/Sb2Se3 vdW heterostructure, which is formed by isostructural nanoribbons of stibnite (Sb2S3) and antimonselite (Sb2Se3), possesses a direct band gap with a typical type-II band alignment, which is suitable for optoelectronics and solar energy conversion. Optical absorption spectra show broad profiles in the visible and UV ranges for all of the studied configurations, indicating their suitability for photodevices. Additionally, in 1D nanoribbons, we see sharp peaks corresponding to strongly bound excitons in a fashion similar to that of other quasi-1D systems. The Sb2S3/Sb2Se3 heterostructure is predicted to exhibit a remarkable power conversion efficiency (PCE) of 28.2%, positioning it competitively alongside other extensively studied two-dimensional (2D) heterostructures.},

note = {PMID: 37967344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acsaem.3c02371,

title = {Enhancing the Chemical Stability and Photovoltaic Properties of Highly Efficient Nonfullerene Acceptors by Chalcogen Substitution: Insights from Quantum Chemical Calculations},

author = {Leandro Benatto and João Paulo A. Souza and Matheus F. F. Neves and Lucimara S. Roman and Rodrigo B. Capaz and Graziâni Candiotto and Marlus Koehler},

url = {https://doi.org/10.1021/acsaem.3c02371},

doi = {10.1021/acsaem.3c02371},

year  = {2023},

date = {2023-11-07},

journal = {ACS Applied Energy Materials},

volume = {0},

number = {0},

pages = {null},

abstract = {The chemical stability of the nonfullerene acceptor (NFA) is the Achilles’ heel of the research on state-of-the-art organic solar cells (OSC). The fragility of NFA is essentially due to the weak bond that links the central donor core of the molecules with their acceptor moieties at the edges. Here, we proposed the replacement of thiophene at the outer-core position of traditional NFAs for tellurophene, a hitherto unexplored modification. Since tellurium is a distinctive element among chalcogens, the basic features of Te compounds cannot be deduced straightforwardly from the properties of their lighter analogues, S and Se. The modeled Te-based NFAs presented interesting features such as stronger intra- and intermolecular interactions induced by a distinctive secondary bond effect between the end acceptor moiety and the outer chalcogen atom. This design strategy resulted in stiffer molecules with red-shifted absorption spectra and less susceptible to degradation, verified through stress tests and vibrational spectra analysis. Besides that, a weakened exciton binding energy has been found, opening the possibility of blends with a lower driving force. Our results shed light on several aspects of selenation and telluration of traditional NFAs, providing valuable insights into the possible consequences for OSCs applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Antonin2023,

title = {Sodium niobate microcubes decorated with ceria nanorods for hydrogen peroxide electrogeneration: An experimental and theoretical study},

author = {Vanessa S. Antonin and Lanna E.B. Lucchetti and Felipe M. Souza and Victor S. Pinheiro and João P.C. Moura and Aline B. Trench and James M. de Almeida and Pedro A. S. Autreto and Marcos R.V. Lanza and Mauro C. Santos},

doi = {10.1016/j.jallcom.2023.171363},

issn = {0925-8388},

year  = {2023},

date = {2023-11-00},

urldate = {2023-11-00},

journal = {Journal of Alloys and Compounds},

volume = {965},

publisher = {Elsevier BV},

keywords = {Materials Chemistry, Mechanical Engineering, Mechanics of Materials, Metals and Alloys},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcb.3c04405,

title = {First-Principles Prediction of Amorphous Silica Nanoparticle Surface Charge: Effect of Size, pH, and Ionic Strength},

author = {Nima Nazemzadeh and Caetano R. Miranda and Yunfeng Liang and Martin P. Andersson},

url = {https://doi.org/10.1021/acs.jpcb.3c04405},

doi = {10.1021/acs.jpcb.3c04405},

year  = {2023},

date = {2023-10-31},

journal = {The Journal of Physical Chemistry B},

volume = {0},

number = {0},

pages = {null},

abstract = {The quantification of surface charge properties of silica nanoparticles is essential for several applications. To determine these properties, many experimental and theoretical methods have been introduced, which are time-consuming and/or challenging to use. In this study, a first-principles approach is developed to determine the surface charge properties of amorphous silica nanoparticles against the nanoparticle size, pH, and ionic strength without relying on experimental data. An amorphous silica nanoparticle of 1.34 nm diameter is simulated by using integrated molecular dynamics and Monte Carlo methods. A detailed analysis of the nanoparticle structure is provided by analyzing the types of silanol groups on the surface. Moreover, a model is developed to estimate the probability distribution of the surface silanol groups based on the nearest neighbor distances and the diameter of the nanoparticle to determine the number of surface silanols on larger nanoparticles. Thereafter, a computational chemistry approach is used to calculate the acid dissociation constants of the corresponding deprotonation reactions. The calculated constants and the point of zero charge value are in excellent agreement with experiments. The surface charge properties of the nanoparticle with various diameters are then estimated by using a mean-field model at different pH and ionic strength values. The results of the developed model are compared to the Poisson–Boltzmann equation as a reference model. The developed model predictions agree well with the reference model for low and mid-electrolyte concentrations (1 and 10 mM) and small nanoparticles (smaller than 100 nm). However, the developed model seems to qualitatively predict the surface charge properties more accurately than the Poisson–Boltzmann model for high electrolyte concentrations.},

note = {PMID: 37906160},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcb.3c01707,

title = {Synergistic Interaction of Hyperbranched Polyglycerols and Cetyltrimethylammonium Bromide for Oil/Water Interfacial Tension Reduction: A Molecular Dynamics Study},

author = {James M. de Almeida and Conny Cerai Ferreira and Lucas Bandeira and Renato D. Cunha and Maurício Domingues Coutinho-Neto and Paula Homem-de-Mello and Ednilsom Orestes and Regina Sandra Veiga Nascimento},

url = {https://doi.org/10.1021/acs.jpcb.3c01707},

doi = {10.1021/acs.jpcb.3c01707},

year  = {2023},

date = {2023-10-23},

journal = {The Journal of Physical Chemistry B},

volume = {0},

number = {0},

pages = {null},

abstract = {Applying surfactants to reduce the interfacial tension (IFT) on water/oil interfaces is a proven technique. The search for new surfactants and delivery strategies is an ongoing research area with applications in many fields such as drug delivery through nanoemulsions and enhanced oil recovery. Experimentally, the combination of hyperbranched polyglycerol (HPG) with cetyltrimethylammonium bromide (CTAB) substantially reduced the observed IFT of oil/water interface, 0.9 mN/m, while HPG alone was 5.80 mN/m and CTAB alone IFT was 8.08 mN/m. Previous simulations in an aqueous solution showed that HPG is a surfactant carrier. Complementarily, in this work, we performed classical molecular dynamics simulations on combinations of CTAB and HPG with one aliphatic chain to investigate further the interaction of this pair in oil interfaces and propose the mechanism of IFT decrease. Basically, from our results, one can observe that the IFT reduction comes from a combination of effects that have not been observed for other dual systems: (i) Due to the CTAB-HPG strong interaction, a weakening of their specific and isolated interactions with the water and oil phases occurs. (ii) Aggregates enlarge the interfacial area, turning it into a less ordered interface. (iii) The spread of individual molecules charge profiles leads to the much lower interfacial tension observed with the CTAB+HPG systems.},

note = {PMID: 37871185},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DOAN2023,

title = {A prediction of interfacial tension by using molecular dynamics simulation: A study on effects of cushion gas (CO2, N2 and CH4) for Underground Hydrogen Storage},

author = {Quoc Truc Doan and Alireza Keshavarz and Caetano R. Miranda and Peter Behrenbruch and Stefan Iglauer},

url = {https://www.sciencedirect.com/science/article/pii/S0360319923052643},

doi = {https://doi.org/10.1016/j.ijhydene.2023.10.156},

issn = {0360-3199},

year  = {2023},

date = {2023-10-14},

urldate = {2023-01-01},

journal = {International Journal of Hydrogen Energy},

abstract = {Carbon Dioxide (CO2) emissions from fossil fuel consumption have caused global warming and remain challenging problems for mitigation. Underground Hydrogen Storage (UHS) provides clean fuel and replaces traditional fossil fuels to reduce emissions of CO2. Geological formations such as depleted oil/gas reservoirs, deep saline aquifers and shale formations have been recognized as potential targets to inject and store H2 into the subsurface formations for large-scale implementation of CCS and UHS. However, the presence of H2 with cushion gas at different fractions under different geo-storage conditions, which can influence Hydrogen's flow properties, was not investigated widely. Until now, studies of interfacial properties between water and a mixture of cushion gas (CO2, N2 or CH4) in the presence of H2 are very limited or unavailable data in experiments and simulations. In this study, many predictions by using molecular dynamics simulation were conducted to predict the interfacial tension (γ) for the systems of H2/CO2/H2O, H2/N2/H2O and H2/CH4/H2O at different pressures, temperatures, and fractions of cushion gases A comparison between the predicted γ results from the simulation and previous research were also made. The findings of this study indicated that γ of H2/CO2/H2O, H2/CH4/H2O, and H2/N2/H2O, as a function of pressure, temperature, and fraction of H2, decreased with increasing pressures and temperatures and increased with increasing H2% in the mixture. Additionally, an extending or new γ data in simulation for the CO2/H2/H2O, N2/H2/H2O and CH4/H2/H2O systems from this study were reported and support evaluating the stability and storage capacity of H2 combined with the cushion gas in geological formations. Furthermore, it can contribute to de-risking and proceeding safely and efficiently for the large-scale implementation of Underground Hydrogen Storage.},

keywords = {Carbon Capture and Storage (CCS), Cushion gas, Depleted hydrocarbon reservoirs, Interfacial tension, Molecular dynamics simulation, Underground Hydrogen Storage (UHS)},

pubstate = {published},

tppubtype = {article}

}

@article{D3CP03320A,

title = {CO adsorption on MgO thin-films: formation and interaction of surface charged defects},

author = {Raphael Silva Alvim and Itamar Borges Jr. and Rita Maria Brito Alves and Rodrigo B. Capaz and Alexandre Amaral Leitão},

url = {http://dx.doi.org/10.1039/D3CP03320A},

doi = {10.1039/D3CP03320A},

year  = {2023},

date = {2023-10-12},

urldate = {2023-01-01},

journal = {Phys. Chem. Chem. Phys.},

pages = {-},

publisher = {The Royal Society of Chemistry},

abstract = {Two-dimensional (2D) materials formed by thin-films of metal oxides that grow on metal supports are commonly used in heterogeneous catalysis and multilayer electronic devices. Despite extensive research on these systems, the effects of charged defects at supported oxides on surface processes are still not clear. In this work, we perform spin-polarized density-functional theory (DFT) calculations to investigate formation and interaction of charged magnesium and oxygen vacancies, and Al dopants on MgO(001)/Ag(001) surface. The results show a sizable interface compressive effect that decreases the metal work function as electrons are added on the MgO surface with a magnesium vacancy. This surface displays a larger formation energy in a water environment (O-rich condition) even with additional Al-doping. Under these conditions, we found that a polar molecule such as CO is more strongly adsorbed on the low-coordination oxygen sites due to a larger contribution of the channeled electronic transport with the silver interface regardless of the surface charge. Therefore, these findings elucidate how surface intrinsic vacancies can influence or contribute to charge transfer, which allows one to explore more specific reactions at different surface topologies for more efficient catalysts for CO2 conversion.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{https://doi.org/10.1002/aenm.202301539,

title = {Light-Induced Frenkel Defect Pair Formation Can Lead to Phase-Segregation of Otherwise Miscible Halide Perovskite Alloys},

author = {Fernando P. Sabino and Gustavo M. Dalpian and Alex Zunger},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202301539},

doi = {https://doi.org/10.1002/aenm.202301539},

year  = {2023},

date = {2023-10-11},

journal = {Advanced Energy Materials},

volume = {n/a},

number = {n/a},

pages = {2301539},

abstract = {Abstract Alloys of ABX3 halide perovskites (HP) exhibit unique phase behavior compared to traditional III-V and II-VI semiconductor alloys used in solar cells. While the latter typically have good mutual miscibility when their mixed components are size matched, and phase-segregate when size mismatched, HP alloys show good miscibility in the dark but can phase-segregate under light. Quantum mechanical calculations described herein reveal light-induced defect formation and migration hold the key. Specifically, the interaction between a halogen vacancy VX with halogen interstitial Xi forming together a Frenkel-pair defect emerges as the enabler for phase-segregation in HP alloys. At a threshold bromine composition in the Br-I alloys, the photogenerated holes in the valence band localize, creating thereby a doubly-charged iodine Frenkel-pair (VI + Ii)2+. Faster migration of iodine over bromine interstitial into the vacant iodine VI site leads to the formation of iodine-rich and iodine-depleted regions, establishing phase-segregation. Removal of the mobile defects–the agent of segregation–by dark thermal annealing, supplies the opposing force, leading to reversal of phase-segregation. This atomistic understanding can enable some control of the phase-segregation by selecting substituting elements on the B site–such as replacing some Pb by Sn–that are unable to form stable Frenkel defects.},

keywords = {Alloys of halide perovskite, Frenkel pair, Phase segregation},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.7.104003,

title = {First-principles study of bilayers $mathrmZnX$ and $mathrmCdX$ ($X=mathrmS,mathrmSe,mathrmTe$) direct band-gap semiconductors and their van der Waals heterostructures},

author = {Gabriel Perin and Danilo Kuritza and Rafael Barbosa and Gustavo Tresco and Renato B. Pontes and Roberto H. Miwa and José E. Padilha},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.104003},

doi = {10.1103/PhysRevMaterials.7.104003},

year  = {2023},

date = {2023-10-01},

urldate = {2023-10-01},

journal = {Phys. Rev. Mater.},

volume = {7},

issue = {10},

pages = {104003},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.7.095201,

title = {Ultrastrong plasmon-phonon coupling in double-layer graphene intercalated with a transition-metal dichalcogenide},

author = {Z. H. Tao and E. B. Barros and J. P. da C. Nogueira and F. M. Peeters and A. Chaves and Milorad V. Milošević and I. R. Lavor},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.095201},

doi = {10.1103/PhysRevMaterials.7.095201},

year  = {2023},

date = {2023-09-28},

urldate = {2023-09-01},

journal = {Phys. Rev. Mater.},

volume = {7},

issue = {9},

pages = {095201},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ESPINOSAGARCIA2023172264,

title = {Intrinsic defects in sulvanite compounds: the case of transparent Cu3TaS4 and absorbing Cu3VSe4},

author = {W. F. Espinosa-García and Gustavo M. Dalpian and J. M. Osorio-Guillén},

url = {https://www.sciencedirect.com/science/article/pii/S0925838823035673},

doi = {https://doi.org/10.1016/j.jallcom.2023.172264},

issn = {0925-8388},

year  = {2023},

date = {2023-09-25},

urldate = {2023-01-01},

journal = {Journal of Alloys and Compounds},

pages = {172264},

abstract = {Sulvanites are semiconducting compounds with the chemical formula Cu3TMX4 where TM = V, Nb, Ta; X = S, Se, Te. Semiconductor electronic and optical properties are highly influenced by intrinsic defects such as vacancies, antisites, and atoms residing in interstitial positions inside the crystal structure. Even though intrinsic defects are extremely important, very little is known about defects in sulvanites. Here we report the properties of all intrinsic defects in two representative sulvanite compounds (Cu3TaS4 and Cu3VSe4) by using computational quantum mechanical methods. Our results indicate that Cu vacancies are the most frequent defects in these compounds, also responsible for limiting the possibility of their n-type doping and setting the pinning of the Fermi energy to positions close to the valence band. These results explain why as-grown sulvanites are usually p-type and open a path for understanding the search for ways to design and tune the properties of these compounds.},

keywords = {Defects, First-principles calculations, P-type materials, Semiconductors, Sulvanite},

pubstate = {published},

tppubtype = {article}

}

@article{Barcelos2023,

title = {Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit},

author = {Ingrid D. Barcelos and Raphaela de Oliveira and Gabriel R. Schleder and Matheus J. S. Matos and Raphael Longuinhos and Jenaina Ribeiro-Soares and Ana Paula M. Barboza and Mariana C. Prado and Elisângela S. Pinto and Yara Galvão Gobato and Hélio Chacham and Bernardo R. A. Neves and Alisson R. Cadore},

doi = {10.1063/5.0161736},

issn = {1089-7550},

year  = {2023},

date = {2023-09-07},

volume = {134},

number = {9},

publisher = {AIP Publishing},

abstract = {Phyllosilicate minerals are an emerging class of naturally occurring layered insulators with large bandgap energy that have gained attention from the scientific community. This class of lamellar materials has been recently explored at the ultrathin two-dimensional level due to their specific mechanical, electrical, magnetic, and optoelectronic properties, which are crucial for engineering novel devices (including heterostructures). Due to these properties, phyllosilicate minerals can be considered promising low-cost nanomaterials for future applications. In this Perspective article, we will present relevant features of these materials for their use in potential 2D-based electronic and optoelectronic applications, also discussing some of the major challenges in working with them.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{Tang2023,

title = {Detection of two-dimensional small polarons at oxide interfaces by optical spectroscopy},

author = {Chi Sin Tang and Shengwei Zeng and Jing Wu and Shunfeng Chen and Muhammad A. Naradipa and Dongsheng Song and Milorad V. Milošević and Ping Yang and Caozheng Diao and Jun Zhou and Stephen J. Pennycook and Mark B. H. Breese and Chuanbing Cai and Thirumalai Venkatesan and Ariando Ariando and Ming Yang and Andrew T. S. Wee and Xinmao Yin},

doi = {10.1063/5.0141814},

issn = {1931-9401},

year  = {2023},

date = {2023-09-01},

urldate = {2023-09-01},

volume = {10},

number = {3},

publisher = {AIP Publishing},

abstract = {Two-dimensional (2D) perovskite oxide interfaces are ideal systems to uncover diverse emergent properties, such as the arising polaronic properties from short-range charge–lattice interactions. Thus, a technique to detect this quasiparticle phenomenon at the buried interface is highly coveted. Here, we report the observation of 2D small-polarons at the LaAlO3/SrTiO3 conducting interface using high-resolution spectroscopic ellipsometry. First-principles investigations show that interfacial electron–lattice coupling mediated by the longitudinal phonon mode facilitates the formation of these polarons. This study resolves the long-standing question by attributing the formation of interfacial 2D small polarons to the significant mismatch between experimentally measured interfacial carrier density and theoretical values. Our study sheds light on the complexity of broken periodic lattice-induced quasi-particle effects and its relationship with exotic phenomena at complex oxide interfaces. Meanwhile, this work establishes spectroscopic ellipsometry as a useful technique to detect and locate optical evidence of polaronic states and other emerging quantum properties at the buried interface.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.108.115303,

title = {Tuning of exciton type by environmental screening},

author = {Igor L. C. Lima and Milorad V. Milošević and F. M. Peeters and Andrey Chaves},

url = {https://link.aps.org/doi/10.1103/PhysRevB.108.115303},

doi = {10.1103/PhysRevB.108.115303},

year  = {2023},

date = {2023-09-01},

urldate = {2023-09-01},

journal = {Phys. Rev. B},

volume = {108},

issue = {11},

pages = {115303},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}