磁矩
材料科学
凝聚态物理
单层
兴奋剂
拉伤
带隙
Atom(片上系统)
半导体
磁性半导体
离子键合
电子能带结构
化学
物理
纳米技术
离子
光电子学
医学
内科学
嵌入式系统
有机化学
计算机科学
作者
Zhao Zhang,Xiaohong Li,Rui-Zhou Zhang,Hong‐Ling Cui,Hai‐Tao Yan
标识
DOI:10.1016/j.est.2023.108222
摘要
The electronic structures and quantum capacitance of Mn atom doped Sc2CO2 under biaxial strain are investigated by first-principles calculations. The results indicate that pristine Sc2CO2 monolayer is nonmagnetic, while Mn doping makes the system have the magnetic character, which is mainly from Mn and C atoms neighboring to Mn atom. The total magnetic moment under strain ranges from 2.16 μB to 2.69 μB. The local magnetic moment of Mn atom under strains ranges from 2.59 μB to 4.33 μB, and the variation in local magnetic moment has the largest value of 1.84 μB. Spin-up band structures under strain exhibit the characteristic of the indirect semiconductor, and have the largest band gap of 0.3 eV at −2 % strain. The spin-down band structures under strain show the character of direct semiconductor and the largest band gap is 1.83 eV at 2 % strain. Sc2CO2-Mn under strains except +5 % are suitable for cathode material, while Sc2CO2-Mn with +5 % strain changes to cathode material in ionic/organic system. Effective mass, work function, and optical properties are further explored.
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