Open AccessSTRUCTURAL, BONDING AND ELECTRONIC PROPERTIES OF BULK AND MONOLAYER INDIUM SELENIDE
Author(s) -
Aleksey Kosobutsky,
Aleksey Kosobutsky
Publication year - 2017
Publication title -
science evolution
Language(s) - English
Resource type - Journals
eISSN - 2500-4239
pISSN - 2500-1418
DOI - 10.21603/2500-1418-2017-2-1-11-18
Subject(s) - monolayer , selenide , van der waals force , indium , density functional theory , materials science , band gap , semiconductor , lattice constant , crystal (programming language) , electronic structure , anisotropy , atom (system on chip) , condensed matter physics , computational chemistry , chemistry , nanotechnology , optoelectronics , optics , diffraction , molecule , physics , organic chemistry , selenium , computer science , embedded system , metallurgy , programming language
Indium selenide (InSe) is one of the representatives of family of layered semiconductors A3B6 with the anisotropic physical properties finding application in the field of nonlinear optics and optoelectronics. The present paper provides the results of calculations of the major structural parameters (lattice constants, lengths of interatomic bonds, layer thickness and interlayer spacing) and the energy of interlayer coupling Eb in bulk InSe, and also the electronic spectra of the bulk crystal and isolated monolayer performed with the use of computational tools of the density functional theory (DFT). A comparative assessment of accuracy of various approximations of DFT allowing to judge their productivity during the studies of physical characteristics of the A3B6 compounds has been provided. It has been shown that the use of van der Waals functionals of the vdW-DF family gives an opportunity to increase significantly the accuracy of determination of values of the structural parameters of InSe and results in Eb from -50 to -67 meV/atom which is comparable to the energy of interlayer interaction in graphite and a number of related compounds. The modeling of structure of a separate monolayer shows a negligible deviation from the characteristics of layers in a bulk crystal. The calculated electronic spectra provide a conclusion about an essential growth of width of the forbidden energy band of indium selenide upon the transition from bulk material to a monolayer