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

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||x and E||z, dielectric...

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Bibliographic Details
Published in:Results in physics 2018-06, Vol.9, p.270-274
Main Authors: Babaeipour, Manuchehr, Eslam, Farzaneh Ghafari, Boochani, Arash, Nezafat, Negin Beryani
Format: Article
Language:English
Subjects:
DFT
Dielectric function
Optical conductivity
Ti3N2: V mono-layer
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Summary: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||x and E||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.
ISSN:2211-3797
2211-3797
DOI:10.1016/j.rinp.2018.02.030