1：Experimental Design and Method Selection:

First-principles calculations based on density functional theory (DFT) using the Vienna ab initio simulation package (VASP5.4.4). The exchange–correlation functional is treated by the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhofer (PBE) functional. The hybrid functional (HSE06) is also used for band structure calculations.

2：4). The exchange–correlation functional is treated by the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhofer (PBE) functional. The hybrid functional (HSE06) is also used for band structure calculations. Sample Selection and Data Sources:

2. Sample Selection and Data Sources: Three kinds of Sb2S3 NWs with different sizes are constructed along the [010] direction.

3：List of Experimental Equipment and Materials:

Vienna ab initio simulation package (VASP5.4.4).

4：4). Experimental Procedures and Operational Workflow:

4. Experimental Procedures and Operational Workflow: All the structures are fully relaxed using the conjugated gradient method until the Hellmann–Feynman force on each atom is below 0.01 eV ??1. A vacuum space of 15 ? is included to minimize the artificial interaction between adjacent NWs due to the periodic boundary conditions.

5：01 eV ??A vacuum space of 15 ? is included to minimize the artificial interaction between adjacent NWs due to the periodic boundary conditions. Data Analysis Methods:

5. Data Analysis Methods: The effective masses of electrons and holes in Sb2S3 NWs are calculated and the uniaxial strain is considered.