TY - JOUR
T1 - On the Chemical Bonding of Amorphous Sb2Te3
AU - Mocanu, Felix C.
AU - Konstantinou, Konstantinos
AU - Mavračić, Juraj
AU - Elliott, Stephen R.
N1 - Funding Information:
J.M. and F.C.M. acknowledge the EPSRC Centre for Doctoral Training in Computational Methods for Materials Science for funding under Grant Number EP/L015552/1. This work was conducted using resources provided by the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service ( www.csd3.cam.ac.uk ), provided by Dell EMC and Intel using Tier‐2 funding from the EPSRC (capital grant no. EP/P020259/1). Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202 and EP/R029431), this work used the ARCHER UK National Supercomputing Service ( http://www.archer.ac.uk ).
Publisher Copyright:
© 2020 Wiley-VCH GmbH
PY - 2021/3
Y1 - 2021/3
N2 - An analysis of the electronic structure and chemical bonding in glassy Sb2Te3 is carried out by means of density functional theory calculations, on a computer model generated by ab initio molecular dynamics. A significant antibonding character of electronic states below the Fermi level is observed, which is the characteristic feature of phase-change memory materials. Near-linear chains, with alternating long and short bonds, are found to be an important geometric structural pattern related to this antibonding signature. The electronic structure and chemical bonding analysis, herein, reveals an emergent character of hypervalent interactions in the amorphous phase of Sb2Te3. The intimate link between these near-linear chains, hypervalent interactions, and the fast-switching properties of this technologically important material provides valuable information for the future development of phase-change memory materials.
AB - An analysis of the electronic structure and chemical bonding in glassy Sb2Te3 is carried out by means of density functional theory calculations, on a computer model generated by ab initio molecular dynamics. A significant antibonding character of electronic states below the Fermi level is observed, which is the characteristic feature of phase-change memory materials. Near-linear chains, with alternating long and short bonds, are found to be an important geometric structural pattern related to this antibonding signature. The electronic structure and chemical bonding analysis, herein, reveals an emergent character of hypervalent interactions in the amorphous phase of Sb2Te3. The intimate link between these near-linear chains, hypervalent interactions, and the fast-switching properties of this technologically important material provides valuable information for the future development of phase-change memory materials.
KW - chemical bondings
KW - density-functional theory
KW - molecular dynamics
KW - phase-change memories
U2 - 10.1002/pssr.202000485
DO - 10.1002/pssr.202000485
M3 - Letter
AN - SCOPUS:85097592783
SN - 1862-6254
VL - 15
JO - Physica Status Solidi - Rapid Research Letters
JF - Physica Status Solidi - Rapid Research Letters
IS - 3
M1 - 2000485
ER -