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Title: Orientation dependence of electronic properties of antimony selenide nanowires
Abstract

We present a comprehensive DFT study of size-dependent atomic and electronic properties of antimony selenide (Sb2Se3) nanowires in three main crystallographic directions. Our calculations show a significant enhancement in the band gap of wires oriented in [100] and [010] directions due to confinement effects, however the band gap of [001] oriented wires is reduced with respect to bulk. We attribute this anomaly in band gap reduction to the surface reconstructions in these nanostructures. These surface reconstructions are similar to the polyhedral distortions observed in bulkSb2Se3under high pressure leading to the insulator-metal transition related to the topological insulating states and then at lower temperature (8K) to superconductivity.

 
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NSF-PAR ID:
10372628
Author(s) / Creator(s):
; ; ;
Publisher / Repository:
IOP Publishing
Date Published:
Journal Name:
Nano Express
Volume:
3
Issue:
3
ISSN:
2632-959X
Page Range / eLocation ID:
Article No. 035008
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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