Document Type : Research Paper

Authors

• Erfan Cholaki
• Borhan Arghavani nia
• sahar Rezaee
• sajad parsamehr

Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

Abstract

In this article, structural, electronic, optical and thermoelectric properties of titanium atom doped into C3N monolayer have been investigated using the Wien2K computational code using first principles calculations in the framework of density functional theory. The study of electronic properties shows the metallic behavior for this two-dimensional structure. The optical properties also show the optical anisotropy of this compound for both x and z directions. Investigating the thermoelectric properties of C3N@Ti single layer using the semi-classical Boltzmann theory shows that this single layer not only has a low Sibeck coefficient but also has a very small thermoelectric efficiency, which has limited thermoelectric application.

Keywords

• C3N monolayer
• anisotropy
• Sibeck coefficient
• and Optical properties

Main Subjects

• NANO SCIENCE AND NANOTECHNOLOGY