Vanadium impurity effects on optical properties of Ti3N2 mono-layer: An ab-initio study

被引：1

作者：

Babaeipour, Manuchehr ^{[1
]}

Eslam, Farzaneh Ghafari ^{[1
]}

Boochani, Arash ^{[2
]}

Nezafatc, Negin Beryani ^{[3
]}

机构：

[1] Bu Ali Sina Univ, Fac Sci, Dept Phys, Hamadan 65167, Iran

[2] Islamic Azad Univ, Dept Phys, Kermanshah Branch, Kermanshah, Iran

[3] Islamic Azad Univ, Dept Phys, Sci & Res Branch, Tehran, Iran

来源：

RESULTS IN PHYSICS | 2018年 / 9卷

关键词：

Dielectric function; Optical conductivity; DFT; Ti3N2: V mono-layer; SOLAR-CELL CONTACTS; ELECTRONIC-PROPERTIES; TITANIUM-NITRIDE; DFT CALCULATIONS; ALN NANORIBBON; 1ST-PRINCIPLES; CARBIDES; STABILITY; SOLIDS; ENERGY;

D O I：

10.1016/j.rinp.2018.02.030

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The present work is investigated the effect of vanadium impurity on electronic and optical properties of Ti3N2 monolayer by using density function theory (DFT) implemented in Wien2k code. In order to study optical properties in two polarization directions of photons, namely E vertical bar vertical bar x and E vertical bar vertical bar z, dielectric function, absorption coefficient, optical conductivity, refraction index, extinction index, reflectivity, and energy loss function of Ti3N2 and Ti3N2-V monolayer have been evaluated within GGA (PBE) approximation. Although, Ti3N2 monolayer is a good infrared reflector and can be used as an infrared mirror, introducing V atom in the infrared area will decrease optical conductivity because optical conductivity of a pure form of a material is higher than its doped form. (C) 2018 Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license.

引用

页码：270 / 274

页数：5

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