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- Title
Structural, electronic, and optical properties of Cu<sub>2</sub>XSnS<sub>4</sub> (X = Be, Mg, Ca, Cd, Hg) semiconductors: first-principles calculations.
- Authors
Zhu, Hanming; Liu, Yingkai; Li, Decong; Kang, Kunyong
- Abstract
The structural, electronic, and optical properties of Cu2XSnS4 (X = Be, Mg, Ca, Cd, Hg) were investigated through first-principles calculations based on density-functional theory combined with the Hubbard U parameter. Cu2XSnS4 is a class of p-type direct band-gap semiconductors with band gaps ranging from 1.05 to 2.11 eV, isotropic effective electron masses, and anisotropic effective hole masses. Notably, Cu2HgSnS4 exhibits the average electron and hole effective masses of 0.096 and 0.216 m 0 , respectively, which are lower than those of Cu2ZnSnS4. According to the absorption spectra, the absorption coefficient of Cu2XSnS4 exceeds 104 cm−1, with Cu2HgSnS4 exhibiting a higher average absorption coefficient compared to Cu2ZnSnS4. These findings indicate that Cu2HgSnS4 is the promising material for solar cell applications.
- Subjects
OPTICAL properties; BAND gaps; SEMICONDUCTORS; ABSORPTION coefficients; ABSORPTION spectra
- Publication
Applied Physics A: Materials Science & Processing, 2023, Vol 129, Issue 8, p1
- ISSN
0947-8396
- Publication type
Article
- DOI
10.1007/s00339-023-06816-6