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Antimony selenide (Sb2Se3) is of simple-phase, element-rich, and economically friendly material for solar cell absorption layers with broad application prospects. However, the weak conductivity of Sb2Se3 has become a significant factor limiting the performance of solar cell devices. Carrier mobility is an important electrical parameter for both materials and devices, and strain can alter carrier mobility. Therefore, studying the effect of strain on the carrier mobility of Sb2Se3 is of practical significance. In this paper, using density functional theory and deformation potential theory, we systematically investigated the influence of uniaxial strain on the band structure, bandgap width, iso-surface, and effective mass of Sb2Se3. We analyzed the effects of three types of uniaxial strain along the x, y, and z directions on the carrier mobility along the x, y, and z directions. The study found that under these strains, the valence band maximum (VBM) position of Sb2Se3 remained unchanged, and the bandgap decreased overall with increasing strain along the y and z directions, while it increased along the x direction. The variation in bandgap may be related to the coupling strength between the Sb-5p and Se-4p orbitals of the conduction band minimum (CBM). For fully relaxed Sb2Se3, its iso-surface exhibited a distorted cylindrical shape, with low dispersion along the z-axis and high dispersion along the x and y axes, where μx was greater than μy and μz, suggesting that the x direction should be considered as the specific growth direction for Sb2Se3 experimentally. When the strain was applied along the x and z directions, μx gradually increased with increasing strain, while it decreased when the strain was applied along the y direction. Taking into account the combined effects of strain on bandgap, iso-surface, density of states, and mobility, this study suggests that the optimal performance of Sb2Se3 solar cell absorber layer material could be achieved when the strain was applied along the y-axis, with a compressive strain of 3%。
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Keywords:
- Sb2Se3 /
- mobility /
- deformation potential /
- strain engineering
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