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Academic Journal of Materials & Chemistry, 2022, 3(1); doi: 10.25236/AJMC.2022.030107.

The optical properties of bulk and (0 0 1) monolayer VS2 based on first principles calculations


Jialun Li1, Zhenyang Luo2, Jinge Hao3

Corresponding Author:
Jialun Li

1College of Science, Nanjing University of Science and Technology, Nanjing, Jiangsu, China

2School of Physics, Changchun University of Science and Technology, Changchun, Jilin, China

3School of Physics and Electronic Information, Henan Polytechnic University, Jiaozuo, Henan, China


VS2 has a two-dimensional layered structure, possesses good catalytic activity as a vital member of the family of transition metal-sulfur compounds (TMDs), and it is an essential functional material for optoelectronics with a wide range of applications. While VS2 with different structures possess different electronic structures and optical properties, this paper investigates their energy band structures, electronic properties, and optical properties based on density functional theory (DFT) with bulk VS2 and (0 0 1) crystal-oriented monolayer VS2 as the objects of study, respectively. According to the calculated results, the monolayer VS2 has a smaller bandgap. It can effectively achieve ultra-broadband absorption, while there are also significant differences between the dielectric functions, absorption coefficients, and reflection coefficients of these two structures of VS2. Depending on these different properties and structures, these two structures of VS2 could be used in different applications. These calculations provide theoretical support for the development of VS2 optoelectronic materials and devices.


VS2; first principles calculation; optical properties; first-principles

Cite This Paper

Jialun Li, Zhenyang Luo, Jinge Hao. The optical properties of bulk and (0 0 1) monolayer VS2 based on first principles calculations. Academic Journal of Materials & Chemistry (2022) Vol. 3, Issue 1: 38-43. https://doi.org/10.25236/AJMC.2022.030107.


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