Electronic properties of several two dimensional halides from ab initio calculations

Beilstein Journal of Nanotechnology

Lamjed Debbichi^3¹  Ali Abboud^2²  Mohamed Barhoumi^1³  Moncef Said^1⁴ 

[1] Graduate School of Energy, Environment, Water, and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 305-701, Korea^3;Laboratoire de Physique et Chimie Théoriques (LPCT, UMR CNRS 7019) Institut Jean Barriol, Université de Lorraine, BP 239, Boulevard des Aiguillettes 54506 Vandoeuvre-lès-Nancy, France^2;Laboratoire de la Matière Condensée et des Nanosciences (LMCN), Université de Monastir, Département de Physique, Faculté des Sciences de Monastir, Avenue de l’Environnement, 5019 Monastir, Tunisia^1;Physics/Department of Natural Sciences, Åbo Akademi University, Porthansgatan 3, 20500 Turku, Finland more less^4

关键词: density functional theory;    electronic properties;    halide monolayers;   

DOI  :  10.3762/bjnano.10.82

学科分类：地球科学(综合)

来源: Beilstein - Institut zur Foerderung der Chemischen Wissenschaften

【 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.

【 授权许可】

CC BY