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Article

Structure-Property Relationships of 2D Ga/In Chalcogenides

1
Aix-Marseille University, CNRS, MADIREL, 13013 Marseille, France
2
Aix-Marseille University, Université de Toulon, CNRS, IM2NP, 13013 Marseille, France
*
Author to whom correspondence should be addressed.
Nanomaterials 2020, 10(11), 2188; https://0-doi-org.brum.beds.ac.uk/10.3390/nano10112188
Received: 19 October 2020 / Revised: 27 October 2020 / Accepted: 27 October 2020 / Published: 2 November 2020
(This article belongs to the Special Issue 2D Materials and Their Heterostructures and Superlattices)
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. View Full-Text
Keywords: two-dimensional materials; DFT calculations; topological property; vdW homo- and heterostructure; structure-property relationship two-dimensional materials; DFT calculations; topological property; vdW homo- and heterostructure; structure-property relationship
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MDPI and ACS Style

Jiang, P.; Boulet, P.; Record, M.-C. Structure-Property Relationships of 2D Ga/In Chalcogenides. Nanomaterials 2020, 10, 2188. https://0-doi-org.brum.beds.ac.uk/10.3390/nano10112188

AMA Style

Jiang P, Boulet P, Record M-C. Structure-Property Relationships of 2D Ga/In Chalcogenides. Nanomaterials. 2020; 10(11):2188. https://0-doi-org.brum.beds.ac.uk/10.3390/nano10112188

Chicago/Turabian Style

Jiang, Pingping, Pascal Boulet, and Marie-Christine Record. 2020. "Structure-Property Relationships of 2D Ga/In Chalcogenides" Nanomaterials 10, no. 11: 2188. https://0-doi-org.brum.beds.ac.uk/10.3390/nano10112188

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