Electronic structure of In 3 Se 4  and In 3 Te 4  monolayers from ab‐initio calculations | Zendy

Debbichi Lamjed | Zendy; Eriksson Olle | Zendy; Lebègue Sébastien | Zendy

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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.

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