Buckling effects on electronic and optical properties of BeO monolayer: First principles study

被引：36

作者：

Jalilian, Jaafar ^{[1
]}

Safari, Mandana ^{[1
]}

Naderizadeh, Sara ^{[2
]}

机构：

[1] Islamic Azad Univ, Kermanshah Branch, Young Researchers & Elite Club, Kermanshah, Iran

[2] Univ Tehran, Coll Sci, Sch Chem, Tehran, Iran

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 117卷

关键词：

Beryllium oxide; Planar buckling; Fluorination; Dielectric function; GRAPHENE;

D O I：

10.1016/j.commatsci.2016.01.032

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using ab initio study, we apply full potential augmented plane waves plus local orbital and generalized gradient approximation for expanding wave functions and exchange-correlation functional term to investigate the electronic and optical properties of beryllium oxide nanosheet. The different values of planar buckling are considered to study. Also the results for fluorinated BeO nanosheet is compared to corresponding non-fluorinated buckled nanosheet. A red-shift in optical spectra is observed obviously as a result of weakening of sigma bonds and increasing the number of pi electrons. Also optical transparency property for visible range of the electromagnetic spectrum and vanishing energy-band degeneracy is concluded from our data. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：120 / 126

页数：7

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