Electronic properties of several two dimensional halides from ab initio calculations

被引：0

作者：

Barhoumi M. ^{[1
]}

Abboud A. ^{[2
]}

Debbichi L. ^{[3
]}

Said M. ^{[1
]}

Björkman T. ^{[4
]}

Rocca D. ^{[2
]}

Lebègue S. ^{[2
]}

机构：

[1] Laboratoire de la Matière Condensée et des Nanosciences (LMCN), Université de Monastir, Département de Physique, Faculté des Sciences de Monastir, Avenue de l'Environnement, Monastir

[2] Laboratoire de Physique et Chimie Théoriques (LPCT, UMR CNRS 7019) Institut Jean Barriol, Université de Lorraine, BP 239, Boulevard des Aiguillettes, Vandoeuvre-lès-Nancy

[3] Graduate School of Energy, Environment, Water, and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon

[4] Physics/Department of Natural Sciences, Åbo Akademi University, Porthansgatan 3, Turku

来源：

Beilstein Journal of Nanotechnology | 2019年 / 10卷

关键词：

Density functional theory; Electronic properties; Halide monolayers;

D O I：

10.3762/BJNANO.10.82

中图分类号：

学科分类号：

摘要：

Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynamically stable. Additionally, we show that under an external electric field some of these systems exhibit a semiconductor-to-metal transition. © 2019 Barhoumi et al.

引用

页码：823 / 832

页数：9

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