1.
Barcelos, Ingrid D.; de Oliveira, Raphaela; Schleder, Gabriel R.; Matos, Matheus J. S.; Longuinhos, Raphael; Ribeiro-Soares, Jenaina; Barboza, Ana Paula M.; Prado, Mariana C.; Pinto, Elisângela S.; Gobato, Yara Galvão; Chacham, Hélio; Neves, Bernardo R. A.; Cadore, Alisson R.
Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit Journal Article
Em: vol. 134, não 9, 2023, ISSN: 1089-7550.
@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}
}
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.
2.
Tang, Chi Sin; Zeng, Shengwei; Wu, Jing; Chen, Shunfeng; Naradipa, Muhammad A.; Song, Dongsheng; Milošević, Milorad V.; Yang, Ping; Diao, Caozheng; Zhou, Jun; Pennycook, Stephen J.; Breese, Mark B. H.; Cai, Chuanbing; Venkatesan, Thirumalai; Ariando, Ariando; Yang, Ming; Wee, Andrew T. S.; Yin, Xinmao
Detection of two-dimensional small polarons at oxide interfaces by optical spectroscopy Journal Article
Em: vol. 10, não 3, 2023, ISSN: 1931-9401.
@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}
}
<jats:p>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.</jats:p>
3.
Claro, Pedro I. C.; Borges, Egon P. B. S.; Schleder, Gabriel R.; Archilha, Nathaly L.; Pinto, Allan; Carvalho, Murilo; Driemeier, Carlos E.; Fazzio, Adalberto; Gouveia, Rubia F.
From micro- to nano- and time-resolved x-ray computed tomography: Bio-based applications, synchrotron capabilities, and data-driven processing Journal Article
Em: vol. 10, não 2, 2023, ISSN: 1931-9401.
@article{Claro2023,
title = {From micro- to nano- and time-resolved x-ray computed tomography: Bio-based applications, synchrotron capabilities, and data-driven processing},
author = {Pedro I. C. Claro and Egon P. B. S. Borges and Gabriel R. Schleder and Nathaly L. Archilha and Allan Pinto and Murilo Carvalho and Carlos E. Driemeier and Adalberto Fazzio and Rubia F. Gouveia},
doi = {10.1063/5.0129324},
issn = {1931-9401},
year = {2023},
date = {2023-06-01},
volume = {10},
number = {2},
publisher = {AIP Publishing},
abstract = {X-ray computed microtomography (μCT) is an innovative and nondestructive versatile technique that has been used extensively to investigate bio-based systems in multiple application areas. Emerging progress in this field has brought countless studies using μCT characterization, revealing three-dimensional (3D) material structures and quantifying features such as defects, pores, secondary phases, filler dispersions, and internal interfaces. Recently, x-ray computed tomography (CT) beamlines coupled to synchrotron light sources have also enabled computed nanotomography (nCT) and four-dimensional (4D) characterization, allowing in situ, in vivo, and in operando characterization from the micro- to nanostructure. This increase in temporal and spatial resolutions produces a deluge of data to be processed, including real-time processing, to provide feedback during experiments. To overcome this issue, deep learning techniques have risen as a powerful tool that permits the automation of large amounts of data processing, availing the maximum beamline capabilities. In this context, this review outlines applications, synchrotron capabilities, and data-driven processing, focusing on the urgency of combining computational tools with experimental data. We bring a recent overview on this topic to researchers and professionals working not only in this and related areas but also to readers starting their contact with x-ray CT techniques and deep learning.},
keywords = {General Physics and Astronomy},
pubstate = {published},
tppubtype = {article}
}
X-ray computed microtomography (μCT) is an innovative and nondestructive versatile technique that has been used extensively to investigate bio-based systems in multiple application areas. Emerging progress in this field has brought countless studies using μCT characterization, revealing three-dimensional (3D) material structures and quantifying features such as defects, pores, secondary phases, filler dispersions, and internal interfaces. Recently, x-ray computed tomography (CT) beamlines coupled to synchrotron light sources have also enabled computed nanotomography (nCT) and four-dimensional (4D) characterization, allowing in situ, in vivo, and in operando characterization from the micro- to nanostructure. This increase in temporal and spatial resolutions produces a deluge of data to be processed, including real-time processing, to provide feedback during experiments. To overcome this issue, deep learning techniques have risen as a powerful tool that permits the automation of large amounts of data processing, availing the maximum beamline capabilities. In this context, this review outlines applications, synchrotron capabilities, and data-driven processing, focusing on the urgency of combining computational tools with experimental data. We bring a recent overview on this topic to researchers and professionals working not only in this and related areas but also to readers starting their contact with x-ray CT techniques and deep learning.
4.
Oliveira, Caique C.; Medina, Matheus; Galvao, Douglas S.; Autreto, Pedro A. S.
Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure Journal Article
Em: Phys. Chem. Chem. Phys., vol. 25, não 18, pp. 13088–13093, 2023, ISSN: 1463-9084.
@article{Oliveira2023,
title = {Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure},
author = {Caique C. Oliveira and Matheus Medina and Douglas S. Galvao and Pedro A. S. Autreto},
doi = {10.1039/d3cp00186e},
issn = {1463-9084},
year = {2023},
date = {2023-05-10},
journal = {Phys. Chem. Chem. Phys.},
volume = {25},
number = {18},
pages = {13088--13093},
publisher = {Royal Society of Chemistry (RSC)},
abstract = {Fully atomistic molecular dynamics and density functional theory of hydrogenation process on 2D carbon allotrope: tetra-penta-deca-hexagonal graphene.},
keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},
pubstate = {published},
tppubtype = {article}
}
Fully atomistic molecular dynamics and density functional theory of hydrogenation process on 2D carbon allotrope: tetra-penta-deca-hexagonal graphene.
5.
Wheeler, William A.; Pathak, Shivesh; Kleiner, Kevin G.; Yuan, Shunyue; Rodrigues, João N. B.; Lorsung, Cooper; Krongchon, Kittithat; Chang, Yueqing; Zhou, Yiqing; Busemeyer, Brian; Williams, Kiel T.; Muñoz, Alexander; Chow, Chun Yu; Wagner, Lucas K.
PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF Journal Article
Em: vol. 158, não 11, 2023, ISSN: 1089-7690.
@article{Wheeler2023,
title = {PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF},
author = {William A. Wheeler and Shivesh Pathak and Kevin G. Kleiner and Shunyue Yuan and João N. B. Rodrigues and Cooper Lorsung and Kittithat Krongchon and Yueqing Chang and Yiqing Zhou and Brian Busemeyer and Kiel T. Williams and Alexander Muñoz and Chun Yu Chow and Lucas K. Wagner},
doi = {10.1063/5.0139024},
issn = {1089-7690},
year = {2023},
date = {2023-03-21},
volume = {158},
number = {11},
publisher = {AIP Publishing},
abstract = {We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex workflows. Tight integration with the PySCF environment allows for a simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions.},
keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},
pubstate = {published},
tppubtype = {article}
}
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex workflows. Tight integration with the PySCF environment allows for a simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions.
6.
Silvestre, G. H.; de Lima, F. Crasto; Bernardes, J. S.; Fazzio, Adalberto; Miwa, Roberto H.
Nanoscale structural and electronic properties of cellulose/graphene interfaces Journal Article
Em: Phys. Chem. Chem. Phys., vol. 25, não 2, pp. 1161–1168, 2023, ISSN: 1463-9084.
@article{Silvestre2023,
title = {Nanoscale structural and electronic properties of cellulose/graphene interfaces},
author = {G. H. Silvestre and F. Crasto de Lima and J. S. Bernardes and Adalberto Fazzio and Roberto H. Miwa},
doi = {10.1039/d2cp04146d},
issn = {1463-9084},
year = {2023},
date = {2023-01-04},
urldate = {2023-01-04},
journal = {Phys. Chem. Chem. Phys.},
volume = {25},
number = {2},
pages = {1161--1168},
publisher = {Royal Society of Chemistry (RSC)},
abstract = {The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural and electronic properties of a combined system, cellulose/functional element.},
keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},
pubstate = {published},
tppubtype = {article}
}
<jats:p>The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural and electronic properties of a combined system, cellulose/functional element.</jats:p>
