2D MoSi2N4 Material Decorated with single-atom: A first-principle investigation
Yin-Song Liao1,2*, Ran-Yu Chang3, Zi-Cheng Wu4, Jyh-Ping Chou5
1Interdisciplinary Program, National Tsing Hua University, Hsinchu, Taiwan
2Department of Physics, Chung Yuan Christian University, Taoyuan, Taiwan
3High school, Ching-Cheng Junior High School, Changhua, Taiwan
4High School, The Affiliated Senior High School of National Taiwan Normal University, Taipei, Taiwan
5Department of Physics, National Changhua University of Education, Changhua, Taiwan
* Presenter:Yin-Song Liao, email:yinsongliao@gmail.com
Very recently, a new two-dimensional (2D) monolayer MoSi2N4 (Science 369, 670–674 (2020)), which shows superior mechanical, thermal, electronic and dielectric properties, was experimentally synthesized within chemical vapor deposition method and also theoretically studied using density functional theory (DFT). We perform DFT calculations implemented in the Vienna ab-initio simulation package (VASP). To investigate its geometric and electronic structures. Paying much attention to the surface decorations by three simple conventional atoms (Hydrogen, Oxygen, and Fluorine), we attempt to analyze the coverage-dependent effect to the both geometric structure and electronic characteristics with self-consistent field optimization calculations and band structure unfolding technique. Besides, we introduced four kinds of approximations to compare the results, inclusive of semilocal Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), PBE-GGA with non-local van der Waals density functional (vdW-DF series, optPBE) correction of J. Klimeš et al , many-body dispersion based fractionally ionic approach van der Waals corrections (PBE-MBD/FI) of Tim Gould et al, and “strongly constrained and appropriately normed” (SCAN) meta-generalized-gradient approximation (meta-GGA) combined with revised VV10 (rVV10) van der Waals correlations .

Keywords: 2D material, van der Waal correction, MoSi2N4 , density functional theory