Electronic scale properties of pristine stanene and tin forms using ab-initio methods 

Micro-Mechanics Laboratory, Department of Mechanical and Aerospace Engineering, Indian Institute of Technology Hyderabad, Hyderabad 502285, India

Adv. Mater. Lett., 2019, 10 (1), pp 74-78

DOI: 10.5185/amlett.2019.2154

Publication Date (Web): Dec 10, 2018

Copyright © IAAM-VBRI Press

E-mail: viswanath@iith.ac.in

Abstract

In the current study, elastic properties of stanene, a hexagonal honeycomb allotrope of tin is investigated using tools in computational material science. The simulations are performed using Quantum Espresso, an open-source package suit used for conducting ab-initio density functional theory simulations. The lattice structure of stanene analogous to the other group-IV elements 2D structures like graphene, silicene, and germanene. The relaxed structure of stanene in hexagonal honeycomb structure is found to have a lattice parameter .  Unlike pristine graphene which has no buckling, stanene structure shows a buckling . All the calculations are carried out using generalized gradient approximation (GGA), and the exchange-correlation is treated using Perdew-Burke-Ernzerhof (PBE) functional. The cohesive energy of the structure is found to be . The calculations are conducted at groundstate without the inclusion of spin orbit coupling. The band structure, total and partial density of states at the ground state reveal the conducting nature of stanene. In addition, the second order elastic constants evaluated are reported and compared with the -tin and -tin counterparts. 

Keywords

Stanene, 2D Materials, Density Functional Theory (DFT), Second Order Elastic Constants (SOEC), Quantum Espresso (QE).