Open AccessFirst-principles study of stability and electronic properties of single-element 2D materials
Author(s) -
Dzmitryi Hvazdouski
Publication year - 2022
Publication title -
doklady belorusskogo gosudarstvennogo universiteta informatiki i radioèlektroniki
Language(s) - English
Resource type - Journals
eISSN - 2708-0382
pISSN - 1729-7648
DOI - 10.35596/1729-7648-2021-19-8-92-98
Subject(s) - phonon , materials science , poisson's ratio , dispersion (optics) , structural stability , ab initio , stability (learning theory) , bulk modulus , displacement (psychology) , condensed matter physics , ab initio quantum chemistry methods , electronic structure , semiconductor , finite element method , composite material , poisson distribution , thermodynamics , physics , structural engineering , optics , molecule , optoelectronics , quantum mechanics , psychology , statistics , mathematics , engineering , machine learning , computer science , psychotherapist
We have estimated stability of single-element 2D materials (C 2 , N 2 , Si 2 , P 2 , Ge 2 , As 2 , Sn 2 , Sb 2 , Pb 2 , and Bi 2 ) by ab initio calculations. The calculations of structural and mechanical properties of 2D materials were performed using the VASP software package. The results of calculations of stiffness tensors, Young's modulus, and Poisson's ratios show that all studied single-element 2D materials are mechanically stable. Dynamic stability was investigated by calculating the phonon dispersion of the materials using the finite displacement method. Only Pb2 has imaginary modes in the phonon dispersion curves and therefore it has dynamic unstable structure at low temperatures. The analysis of the band structures indicates the presence of insulators (N 2 ), semiconductors (P 2 , As 2 , Bi 2 , Sb 2 ), semimetals, and metals among the studied group of single-element 2D materials.