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Academic Journal of Materials & Chemistry, 2022, 3(1); doi: 10.25236/AJMC.2022.030109.

The optical properties of MoSe2 in bulk and monolayer with different crystal orientation based on first-principles calculations


Zhenyang Luo1, Jinge Hao2, Jialun Li3

Corresponding Author:
Zhenyang Luo

1School of physics, Changchun University of Science and Technology, Changchun, Jilin, China

2School of physics and electronic information, Henan Polytechnic University, Jiaozuo, Henan, China

3College of Science, Nanjing University of Science and Technology, Nanjing, Jiangsu, China


MoSe2 is a crucial photoelectric functional material with good catalytic activity and two-dimensional layered structure and has a broad application prospect as an essential member of the transition metal chalcogenide (TMDs) family. Different MoSe2 forms have other electronic systems and optical properties. In this paper, based on density functional theory (DFT), bulk MoSe2 and monolayer MoSe2 with different growth directions are taken as research objects to study the band structure, electronic properties, and optical properties of bulk MoSe2 and monolayer MoSe2. According to the calculation results, the band gap of MoSe2 in the (100) crystal direction is the smallest, which can effectively realize ultra-wideband absorption. However, there are significant differences in the dielectric function, absorption coefficient, and reflection coefficient of MoSe2 in the three structures. MoSe2 with different forms has different application fields according to various properties. These results provide reliable data and support for the development of new MoSe2 optoelectronic materials and devices.


MoSe2; crystal orientation; optical properties; first-principles

Cite This Paper

Zhenyang Luo, Jinge Hao, Jialun Li. The optical properties of MoSe2 in bulk and monolayer with different crystal orientation based on first-principles calculations. Academic Journal of Materials & Chemistry (2022) Vol. 3, Issue 1: 51-57. https://doi.org/10.25236/AJMC.2022.030109.


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