Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (1 1 1) binary compounds: An ab-initio study

Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (1 1 1) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of σ and π bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young's modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the σ and π bonding in the most stable geometry (planar o buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems.

• Autores: González García, Alvaro; López Pérez, William; Rivera Julio, Jagger; Peteers, F. M.; Mendoza Estrada, Victor Julio; González Hernández, Rafael J.
• Tipo de recurso: Article of journal
• Fecha de publicación: 2018
• Institución: Corporación Universidad de la Costa
• Repositorio: REDICUC - Repositorio CUC
• Idioma: eng
• OAI Identifier: oai:repositorio.cuc.edu.co:11323/1501
• Acceso en línea: https://hdl.handle.net/11323/1501; https://doi.org/10.1016/j.commatsci.2017.12.050; https://repositorio.cuc.edu.co/
• Palabra clave: Arsenide; Density functional theory; Mechanical properties; Two-dimensional single and few-layer hexagonal structures
• Rights: openAccess
• License: Atribución – No comercial – Compartir igual