Citation: ZHOU He-Gen, CHEN Hong, CHEN Dong, LI Yi, DING Kai-Ning, HUANG Xin, ZHANG Yong-Fan. Electronic Structures and Optical Properties of CuAlX₂ (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure[J]. Acta Physico-Chimica Sinica, ;2011, 27(12): 2805-2813. doi: 10.3866/PKU.WHXB20112805 shu

Electronic Structures and Optical Properties of CuAlX₂ (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure

ZHOU He-Gen ¹ ,
CHEN Hong ¹ ,
CHEN Dong ¹ ,
LI Yi ^1,2 ,
DING Kai-Ning ¹ ,
HUANG Xin ^1,3 ,
ZHANG Yong-Fan ^1,

1.
1. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, P. R. China;
2. State Key Laboratory Breeding Base of Photocatalysis, Fuzhou 350002, P. R. China;
3. State Key Laboratory of Structural Chemistry, Fuzhou 350002, P. R. China

Received Date: 26 July 2011
Available Online: 20 October 2011
Fund Project: 国家自然科学基金(90922022) (90922022)福州大学科技发展基金(2008-XQ-07)资助项目 (2008-XQ-07)

Density functional theory (DFT) based on the pseudo-potential plane wave basis set was used to investigate the electronic structures and optical properties of CuAlX₂ (X=S, Se, Te) crystals with a chalcopyrite structure. The results indicate that these compounds have a similar band structure and the bandgap decreases from S to Te. Except for the static birefringence, which is just opposite to a change in the bandgap, the static dielectric constant, refractive index and second harmonic generation (SHG) coefficient d₃₆ of this series of compounds increased from S to Te. The SHG response of the three semiconductors can be attributed to transitions from the occupied bands near the top of the valence band to the unoccupied bands that are contributed to by the p states of the Al and X atoms. Among the three crystals, the optical properties of the CuAlTe₂ crystal are better than those of CuAlS₂ and CuAlSe₂ crystals except that the corresponding static birefringence is too small.
- Density functional theory,
- Electronic structure,
- Optical property,
- Second harmonic generation,
- Chalcopyrite
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Electronic Structures and Optical Properties of CuAlX2 (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure

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通讯作者: 陈斌, bchen63@163.com

Electronic Structures and Optical Properties of CuAlX₂ (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure