Professor Marcos Goncalves de Menezes

@article{Ullah2024,

title = {Optoelectronic properties of novel layered materials under encapsulation: 2D Copper Iodide and Silver Iodide},

author = {Saif Ullah and Timo Thonhauser and Marcos G. Menezes},

doi = {10.1016/j.apmt.2024.102495},

issn = {2352-9407},

year  = {2024},

date = {2024-12-00},

urldate = {2024-12-00},

journal = {Applied Materials Today},

volume = {41},

publisher = {Elsevier BV},

abstract = {Many novel freestanding two-dimensional materials can be stabilized when placed over a proper substrate or put under encapsulation. Among the different possibilities, graphene and h-BN are commonly used due to their availability and compatibility. In that scenario, it is important to understand how the possible interactions between the core and substrate/encapsulating layers as well as the lattice mismatch affect the optoelectronic properties of the core material. In this work, we use ab initio calculations to study the structural and optolectronic properties of the recently synthesized 2D CuI and AgI layers, which are stabilized under graphene encapsulation (Mustonen et al. (2022)). In addition, the possibility of h-BN encapsulation is also explored. We find that the optoelectronic properties of the core materials are greatly preserved under encapsulation—especially under h-BN. Their bandgaps suffer small variations that mainly originate from the internal strain that results from supercell relaxation. We also see a rehybridization of the electronic bands from the core material whenever they cross or lie close to bands from the encapsulating layers, as expected. This effect is particularly strong for graphene encapsulation. The optical absorption profiles show a combination of features coming from the spectra of the isolated layers with minor modifications introduced by these effects. In particular, a strong and broad absorption is seen in the UV range when using h-BN. Finally, we study a possible CuI-AgI heterobilayer, both isolated and under encapsulation. Interestingly, the structure presents a type-II band alignment that is well preserved under encapsulation, with potential applications in novel photovoltaic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcc.4c01870,

title = {THD-C Sheet: A Novel Nonbenzenoid Carbon Allotrope with Tetra-, Hexa-, and Dodeca-Membered Rings},

author = {Trevor Jenkins and Alexander Martins Silva and Marcos G. Menezes and Timo Thonhauser and Saif Ullah},

url = {https://doi.org/10.1021/acs.jpcc.4c01870},

doi = {10.1021/acs.jpcc.4c01870},

year  = {2024},

date = {2024-06-26},

journal = {The Journal of Physical Chemistry C},

volume = {0},

number = {0},

pages = {null},

abstract = {We propose a novel two-dimensional carbon-based structure with tetra-, hexa-, and dodeca-membered rings, which we refer to by the abbreviated name, THD-C. The structure presents a mixture of sp–sp2 hybridization and can potentially be synthesized by the topological assembly of 4-ethynyldiphenylacetylene molecules. By employing first-principles calculations, the stability and ease of synthesis of the sheet are investigated and compared with various C-allotropes. We predict its metallic behavior and excellent kinetic and dynamic stability. Due to the crystal structure of the sheet, a strong mechanical anisotropy is observed. The effects of functionalization on the electronic properties of the material are also studied, and different semiconducting systems are obtained. The potential of THD-C for energy storage in metal-based batteries, hydrogen storage, and catalysis is also investigated, and we find a superior performance in comparison to graphite and other allotropes. The quantum confinement effect is investigated by constructing nanoribbons and nanotubes of various sizes. For ribbons, we find that tailor-made electronic and magnetic properties can be obtained and explored in potential spintronic devices. Additionally, we observe that nanotubes are conducting irrespective of their chirality and can potentially be used for capture, storage, and separation of industrially relevant small gas molecules.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ULLAH2024118618,

title = {Theoretical characterization of tolanene: A new 2D sp-sp2 hybridized carbon allotrope},

author = {Saif Ullah and Marcos G. Menezes and Alexander M. Silva},

url = {https://www.sciencedirect.com/science/article/pii/S0008622323008631},

doi = {https://doi.org/10.1016/j.carbon.2023.118618},

issn = {0008-6223},

year  = {2024},

date = {2024-01-25},

urldate = {2023-11-21},

journal = {Carbon},

volume = {217},

pages = {118618},

abstract = {The search for new carbon allotrope forms has been the focus of much experimental and theoretical research. Some nonbenzenoid sp2-hybridized carbon allotropes have been proposed and synthesized, revealing properties unlike those observed for graphene. In the present work, first-principles calculations were performed to investigate a new two-dimensional (2D) carbon sheet — named tolanene — which may hypothetically be obtained from diphenylacetylene molecules as building blocks. The nonbenzenoid tolanene sheet has a periodic arrangement of four-, six-, eight-, and twelve-membered rings of sp and sp2 hybridized carbon atoms. Our calculations reveal that tolanene is mechanically and dynamically stable, and can potentially withstand a temperature as high as 1500 K quite easily. The structure presents a strong anisotropy in its mechanical properties, in a similar fashion to biphenylene. Additionally, we verify that the structure presents a metallic behavior, and its low-energy electronic structure is fully determined by pz orbitals, as in most carbon-based 2D materials. The application of tolanene as a potential anode material in Li-ion batteries is also explored. We find that it offers a competitive Li storage capacity and fast Li mobility along with other interesting electronic properties.},

keywords = {Allotrope, Carbon, Diphenylacetylene, Nonbenzenoid, Tolanene},

pubstate = {published},

tppubtype = {article}

}

@article{SILVEIRA2024111998,

title = {Franckeite-derived van der Waals heterostructure with Highly Efficient Photocatalytic NOx Abatement: Theoretical Insights and Experimental Evidences},

author = {Jefferson E. Silveira and Guilherme J. Inacio and Nathanael N. Batista and Wallace P. Morais and Marcos G. Menezes and Juan A. Zazo and Jose A. Casas and Wendel S. Paz},

url = {https://www.sciencedirect.com/science/article/pii/S2213343724001283},

doi = {https://doi.org/10.1016/j.jece.2024.111998},

issn = {2213-3437},

year  = {2024},

date = {2024-01-20},

urldate = {2024-01-01},

journal = {Journal of Environmental Chemical Engineering},

pages = {111998},

abstract = {Addressing the pressing issue of nitrogen oxides (NOx) pollution requires the identification and optimization of efficient materials for NOx removal. This study rigorously explores franckeite, a naturally occurring van-der-Waals heterostructure, for its photocatalytic potential in NOx elimination. Employing ab-initio calculations underpinned by density functional theory (DFT) and the many-body BerkeleyGW (GW) plus Bethe-Salpeter (GW-BSE) approach, we analyze franckeite’s structural, electronic, and optical characteristics, including its absorption spectra. Our experimental data indicate a substantial improvement in NO removal efficiency, ranging from 30% to a remarkable 100% under specific conditions. We find a direct correlation between removal efficiency and gas flow rate; higher rates reduce catalyst-NO interaction time. Additionally, we identify radical species responsible for oxidizing NO to nitrates/nitrites. Franckeite demonstrated both stability and reusability, achieving an average efficiency of 95% during three continuous hours of testing. These findings open new avenues for scaling up the use of Franckeite in environmental applications.},

keywords = {DFT calculations, Franckeite, NO removal, Photocatalysis},

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}

}