Chinese Journal of Computational Physics ›› 2022, Vol. 39 ›› Issue (5): 609-616.DOI: 10.19596/j.cnki.1001-246x.8483
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Qiang LUO(), Zhiwei MA, Guanzhen JIANG, Jiangfeng ZOU, Yi QIU
Received:
2021-11-26
Online:
2022-09-25
Published:
2023-01-07
Qiang LUO, Zhiwei MA, Guanzhen JIANG, Jiangfeng ZOU, Yi QIU. First-Principles Calculations of Electronic and Optical Properties of Ge Doped AlN[J]. Chinese Journal of Computational Physics, 2022, 39(5): 609-616.
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URL: http://www.cjcp.org.cn/EN/10.19596/j.cnki.1001-246x.8483
截断能Ec/eV | K网格点 | a(b)/nm | c/nm | 带隙值Eg/eV | 总能量E/eV |
460 | 4 × 4 × 3 | 0.626 | 1.003 | 4.014 | -6 240.343 |
460 | 5 × 5 × 4 | 0.626 | 1.003 | 4.014 | -6 240.354 |
517 | 5 × 5 × 4 | 0.626 | 1.003 | 4.040 | -6 242.769 |
550 | 5 × 5 × 4 | 0.626 | 1.003 | 4.045 | -6 243.425 |
550 | 6 × 6 × 5 | 0.626 | 1.003 | 4.045 | -6 243.425 |
Table 1 Convergence test
截断能Ec/eV | K网格点 | a(b)/nm | c/nm | 带隙值Eg/eV | 总能量E/eV |
460 | 4 × 4 × 3 | 0.626 | 1.003 | 4.014 | -6 240.343 |
460 | 5 × 5 × 4 | 0.626 | 1.003 | 4.014 | -6 240.354 |
517 | 5 × 5 × 4 | 0.626 | 1.003 | 4.040 | -6 242.769 |
550 | 5 × 5 × 4 | 0.626 | 1.003 | 4.045 | -6 243.425 |
550 | 6 × 6 × 5 | 0.626 | 1.003 | 4.045 | -6 243.425 |
a(b)/nm | c/nm | 体积V/nm3 | 被替换位置沿c轴键长/nm | 被替换位置沿其他方向键长/nm | 带隙值Eg/eV | 总能量E/eV | |
AlN | 0.622[ | 0.978[ | 0.379[ | 4.113[ | |||
AlN | 0.626 | 1.003 | 0.393 | 0.191 | 0.190 | 4.040 | - 6 242.769 |
Ge-AlN(Al) | 0.626 | 1.003 | 0.393 | 0.208 | 0.198 | 负 | - 8 661.174 |
Ge-AlN(N) | 0.626 | 1.003 | 0.393 | 0.222 | 0.211 | 0.910 | - 8 491.680 |
Table 2 Structural parameters
a(b)/nm | c/nm | 体积V/nm3 | 被替换位置沿c轴键长/nm | 被替换位置沿其他方向键长/nm | 带隙值Eg/eV | 总能量E/eV | |
AlN | 0.622[ | 0.978[ | 0.379[ | 4.113[ | |||
AlN | 0.626 | 1.003 | 0.393 | 0.191 | 0.190 | 4.040 | - 6 242.769 |
Ge-AlN(Al) | 0.626 | 1.003 | 0.393 | 0.208 | 0.198 | 负 | - 8 661.174 |
Ge-AlN(N) | 0.626 | 1.003 | 0.393 | 0.222 | 0.211 | 0.910 | - 8 491.680 |
Fig.3 AlN electronic properties (a) band structure of supercell; (b) global electron fractional density; (c) electron fractional density of Al atom; (d) electron fractional density of N atom
Fig.5 (a) Ge-AlN(N) band structure of supercell; (b) fractional density of AlN and Ge-AlN(N) electrons exclude doping position; (c) electron fractional density of Ge atom
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