Electronic and magnetic properties of Au-doped diamond surfaces by first-principles calculation

被引：2
|
作者：
Cheng, Wei [1 ]
Li, Cong [1 ]
Wang, Tianyi [1 ]
Cheng, Shaoheng [1 ]
Gao, Nan [1 ]
Li, Hongdong [1 ]
机构：
[1] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2024年 / 26卷 / 34期
基金：
中国国家自然科学基金;
关键词：
ENERGY;
D O I：
10.1039/d4cp01436g
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The electronic and magnetic properties of the Au-doped diamond surface are investigated by first-principles calculation. After Au-doping, diamond shows surface p-type conductivity with an areal electron density of 6.34 x 1013 cm-2. Unlike the non-magnetic feature of intrinsic diamond, magnetism is induced for diamond (100), (110) and (111) surfaces as well as at different terminations (H, F, N and O). The magnetism originates from the s-p hybridization between the Au-6s state and the C-2p state, and the spin charge density and magnetic moments of Au-doped diamond originate mainly from the Au atoms and their surrounding C atoms. Further studies show that the magnetic properties still maintain under different doping concentrations (0.125-0.5 monolayer). Therefore, this study would provide great potential applications of diamond in novel magnetic semiconductors and transistors. The electronic and magnetic properties of an Au-doped diamond surface are investigated by first-principles calculation.
引用
收藏
页码：22371 / 22377
页数：7
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