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First-Principles Calculations of Several Elements Doping Two-Dimensional MgCl2 Monolayer
MEN Cairui, SHAO Li, HE Yuantao, LI Yan, YE Honggang
Journal of Jilin University Science Edition. 2024, 62 (2):
437-0443.
The first-principles pseudopotential plane wave method based on density functional theory was used to investigate the geometric structures and electronic properties of H,F,Zn,K,Al doped two-dimensional (2D) MgCl2 monolayer materials. The results show that the crystal structures of these doped systems distort in different degrees. Due to the influence of s-state electrons of H,Al and Zn, the impurity levels of doped MgCl2 appear in the forbidden bands, while the impurity levels of F and K doped systems appear in the valence bands. Compared with the 5.996 eV band gap of intrinsic MgCl2 material, the band gap widths of H,F,Al,K and Zn doped systems decrease to 5.665,5.903,4.409,5.802,5.199 eV, respectively. The charges around the impurity atoms of five
doped systems are redistributed. The charge transfers are consistent with the charge density difference results. Compared with the intrinsic work function 8.250 eV of MgCl2, the work functions of H,F,Al,K and Zn doped systems decrease to 7.629,7.990,3.597,7.685,7.784 eV, respectively.
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