Structure-Property Relationships of 2D Ga/In Chalcogenides

Two-dimensional MX (M = Ga, In; X = S, Se, Te) homo- and heterostructures are of interest in electronics and optoelectronics. Structural, electronic and optical properties of bulk and layered MX and GaX/InX heterostructures have been investigated comprehensively using density functional theory (DFT)...

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Autores principales: Jiang, Pingping, Boulet, Pascal, Record, Marie-Christine
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7693234/
https://www.ncbi.nlm.nih.gov/pubmed/33147839
http://dx.doi.org/10.3390/nano10112188
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author Jiang, Pingping
Boulet, Pascal
Record, Marie-Christine
author_facet Jiang, Pingping
Boulet, Pascal
Record, Marie-Christine
author_sort Jiang, Pingping
collection PubMed
description Two-dimensional MX (M = Ga, In; X = S, Se, Te) homo- and heterostructures are of interest in electronics and optoelectronics. Structural, electronic and optical properties of bulk and layered MX and GaX/InX heterostructures have been investigated comprehensively using density functional theory (DFT) calculations. Based on the quantum theory of atoms in molecules, topological analyses of bond degree (BD), bond length (BL) and bond angle (BA) have been detailed for interpreting interatomic interactions, hence the structure–property relationship. The X–X BD correlates linearly with the ratio of local potential and kinetic energy, and decreases as X goes from S to Te. For van der Waals (vdW) homo- and heterostructures of GaX and InX, a cubic relationship between microscopic interatomic interaction and macroscopic electromagnetic behavior has been established firstly relating to weighted absolute BD summation and static dielectric constant. A decisive role of vdW interaction in layer-dependent properties has been identified. The GaX/InX heterostructures have bandgaps in the range 0.23–1.49 eV, absorption coefficients over 10(−5) cm(−1) and maximum conversion efficiency over 27%. Under strain, discordant BD evolutions are responsible for the exclusively distributed electrons and holes in sublayers of GaX/InX. Meanwhile, the interlayer BA adjustment with lattice mismatch explains the constraint-free lattice of the vdW heterostructure.
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spelling pubmed-76932342020-11-28 Structure-Property Relationships of 2D Ga/In Chalcogenides Jiang, Pingping Boulet, Pascal Record, Marie-Christine Nanomaterials (Basel) Article Two-dimensional MX (M = Ga, In; X = S, Se, Te) homo- and heterostructures are of interest in electronics and optoelectronics. Structural, electronic and optical properties of bulk and layered MX and GaX/InX heterostructures have been investigated comprehensively using density functional theory (DFT) calculations. Based on the quantum theory of atoms in molecules, topological analyses of bond degree (BD), bond length (BL) and bond angle (BA) have been detailed for interpreting interatomic interactions, hence the structure–property relationship. The X–X BD correlates linearly with the ratio of local potential and kinetic energy, and decreases as X goes from S to Te. For van der Waals (vdW) homo- and heterostructures of GaX and InX, a cubic relationship between microscopic interatomic interaction and macroscopic electromagnetic behavior has been established firstly relating to weighted absolute BD summation and static dielectric constant. A decisive role of vdW interaction in layer-dependent properties has been identified. The GaX/InX heterostructures have bandgaps in the range 0.23–1.49 eV, absorption coefficients over 10(−5) cm(−1) and maximum conversion efficiency over 27%. Under strain, discordant BD evolutions are responsible for the exclusively distributed electrons and holes in sublayers of GaX/InX. Meanwhile, the interlayer BA adjustment with lattice mismatch explains the constraint-free lattice of the vdW heterostructure. MDPI 2020-11-02 /pmc/articles/PMC7693234/ /pubmed/33147839 http://dx.doi.org/10.3390/nano10112188 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Jiang, Pingping
Boulet, Pascal
Record, Marie-Christine
Structure-Property Relationships of 2D Ga/In Chalcogenides
title Structure-Property Relationships of 2D Ga/In Chalcogenides
title_full Structure-Property Relationships of 2D Ga/In Chalcogenides
title_fullStr Structure-Property Relationships of 2D Ga/In Chalcogenides
title_full_unstemmed Structure-Property Relationships of 2D Ga/In Chalcogenides
title_short Structure-Property Relationships of 2D Ga/In Chalcogenides
title_sort structure-property relationships of 2d ga/in chalcogenides
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7693234/
https://www.ncbi.nlm.nih.gov/pubmed/33147839
http://dx.doi.org/10.3390/nano10112188
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