P掺杂对二维SiC光电特性调制的机理
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摘要
基于第一性原理,对不同P原子掺杂浓度的二维SiC的几何结构、电子结构和光学性质进行了研究。结果表明:随着P掺杂浓度的增加,P掺杂二维SiC的晶格常数变小,带隙减小;价带主要由C-2p,Si-3p和P-3p态电子杂化构成,导带主要由Si-3p态电子构成。P削弱了C—Si键的共价性,增加了离子性。P掺杂扩大了二维SiC的光吸收范围,吸收系数和折射率随掺杂浓度的增加而增大,表明P掺杂能有效提高二维SiC对可见光和红外光的吸收。
The geometrical structures,electronic structures and optical properties of the two-dimensional(2D)SiC doped with P with different concentrations are investigated by the first principle method.The results show that,the lattice constant and the bandgap of 2D SiC doped with P gradually decrease with the increase of P doping concentration.The valence band is mainly composed of the hybridization of the electrons of C-2p,Si-3p and P-3p states,while the conduction band is mainly composed of the electrons of Si-3p state.The P doping weakens the covalency and increases the ionic property for the C—Si bond.The P doping expands the optical absorption range of 2D SiC,and makes the absorption coefficient and the refractive index increase with the increase of doping concentration,which indicates that P doping can effectively improve the absorption for both the visible and infrared light.
The geometrical structures,electronic structures and optical properties of the two-dimensional(2D)SiC doped with P with different concentrations are investigated by the first principle method.The results show that,the lattice constant and the bandgap of 2D SiC doped with P gradually decrease with the increase of P doping concentration.The valence band is mainly composed of the hybridization of the electrons of C-2p,Si-3p and P-3p states,while the conduction band is mainly composed of the electrons of Si-3p state.The P doping weakens the covalency and increases the ionic property for the C—Si bond.The P doping expands the optical absorption range of 2D SiC,and makes the absorption coefficient and the refractive index increase with the increase of doping concentration,which indicates that P doping can effectively improve the absorption for both the visible and infrared light.
引文
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