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The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc 2 CF 2 monolayer
Author(s) -
Cui XingHao,
Li XiaoHong,
Li ShanShan,
Cui HongLing
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26666
Subject(s) - vacancy defect , monolayer , doping , condensed matter physics , magnetism , materials science , fermi level , capacitance , semiconductor , chemistry , nanotechnology , physics , optoelectronics , electron , electrode , quantum mechanics
Two‐dimensional (2D) MXene materials have attracted much attention in recent years because of their excellent properties. In this paper, we theoretically investigated the quantum capacitance, electronic and optical properties of pristine Sc 2 CF 2 and the vacancy‐doping Sc 2 CF 2 monolayers by first principles calculations. Pristine Sc 2 CF 2 is the most stable structure among the four investigated systems according to the analysis of binding energy, and the introduction of vacancy does not improve the stability of the system. The introduction of vacancy produced the defect energy levels, which pass through the Fermi energy level and result in the semiconductor–metal transition. For Pristine Sc 2 CF 2 , the introduction of V Sc results in the strong magnetism with 1.0 μ B , which is mainly from the contribution of C‐p z , Sc‐d z2 , Sc‐d xz states. The analysis of optical properties indicates that the introduction of the vacancy not only makes the system more sensitive to the infrared light, but also improves the reflectivity, especially in the infrared region. The introduction of vacancy improves the C diff of the systems at 0 V, and drastically increases the maximum C int of the vacancy‐doping systems. Charge transfer is further explored.