Premium
Electronic structure of In 3 Se 4 and In 3 Te 4 monolayers from ab‐initio calculations
Author(s) -
Debbichi Lamjed,
Eriksson Olle,
Lebègue Sébastien
Publication year - 2014
Publication title -
annalen der physik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.009
H-Index - 68
eISSN - 1521-3889
pISSN - 0003-3804
DOI - 10.1002/andp.201400159
Subject(s) - van der waals force , phonon , binding energy , density functional theory , electronic structure , ab initio , monolayer , ab initio quantum chemistry methods , exfoliation joint , total energy , van der waals strain , physics , condensed matter physics , van der waals radius , energy (signal processing) , materials science , atomic physics , molecular physics , graphene , quantum mechanics , nanotechnology , molecule , psychology , displacement (psychology) , psychotherapist
First principles calculations have been used to calculate the interlayer binding energy, the phonons frequencies, and the electronic structure of the In 3 X 4 layered systems, with X = Se or Te. Using density functional theory corrected to take into account van der Waals interactions, the binding energy was found to be ∼ 41‐44 meV for In 3 Se 4 and ∼ 53‐58 meV for In 3 Te 4 . Moreover, the absence of imaginary frequencies in the phonons bandstructures demonstrates the dynamical stability of the isolated layers. These facts suggest that isolated layers of In 3 Se 4 and In 3 Te 4 could be obtained by means of exfoliation from the bulk.