基于从头算计算的几种二维卤化物的电子性质
Electronic properties of several two dimensional halides from ab initio calculations.
作者信息
Barhoumi Mohamed, Abboud Ali, Debbichi Lamjed, Said Moncef, Björkman Torbjörn, Rocca Dario, Lebègue Sébastien
机构信息
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.
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.
出版信息
Beilstein J Nanotechnol. 2019 Apr 3;10:823-832. doi: 10.3762/bjnano.10.82. eCollection 2019.
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.
利用密度泛函理论，我们研究了几种卤化物单层的电子性质。我们表明，使用HSE杂化泛函得到的它们的电子带隙在3.0到7.5电子伏特之间，并且它们的声子谱是动态稳定的。此外，我们表明在外部电场下，其中一些体系会表现出从半导体到金属的转变。
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