| Cite this article as: Qin Yan-Jun,Zhang Jian-Qiang,Yang Hui-Ya,Fang Zheng,Fan Xiao-Zhen,Kuang Fu-Li,Ye Hui-Qun,Fang Yun-Zhang. Effect of uniaxial strain on electronic structure of intrinsic and N-doped 4H-SiC [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 036007 (in Chinese) |
| Effect of uniaxial strain on electronic structure of intrinsic and N-doped 4H-SiC |
| Hits 155 Download times 65 Received:August 28, 2023 Revised:September 18, 2023 |
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| DOI
10.19855/j.1000-0364.2025.036007 |
| Key Words
4H-SiC uniaxial strain Electronic structures First principles |
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| Abstract
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| The effect of uniaxial strain on the electronic structure of intrinsic and N-doped 4H-SiC is investigated by first principles method based on density functional theory. The results show that the strain can effectively regulate the band gap of the intrinsic and N-doped 4H-SiC, and the band gap decreases monotonically under tensile strain. Under compressive strain, the band gap firstly increases and then decreases. When the compressive strain is -1%, the band gap reaches the maximum value. By analyzing the density of states that the valence band maximum of the intrinsic and N-doped 4H-SiC are mainly from the electrons of Si 3p and C 2p states, and the conduction band minimum are mainly from the electrons of Si 3p states. The C 2p states and Si 3p states affect the valence band maximum and conduction band minimum, leading to the change of band gap in the strain structure. Mulliken Population and differential charge density analysis show that the charge transfer from the atom of Si to C and N decreases with the increase of lattice constants, and the covalence between Si-C atom and Si-N atom are weakened. |
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