Pan Zhang(张攀)1, Shihai Fu(付世海)1, Chunying Pu(濮春英)1, Xin Tang(唐鑫)2, and Dawei Zhou(周大伟)1,†
1 College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China; 2 College of Material Science and Engineering, Guilin University of Technology, Guilin 541004, China
Abstract TiO is a well-known photocatalyst with a band gap of 3.2 eV, yet its ability to absorb light is limited to the short wavelengths of ultraviolet light. To achieve a more effective photocatalytic material, we have designed two-dimensional semiconductor TiOS materials using swarm intelligence algorithms combined with first-principles calculations. Three stable low-energy structures with space groups of 2, 31 and 2 are identified. Among these structures, the Janus 31 phase is a direct bandgap semiconductor, while the 2 and 2 phases are indirect bandgap semiconductors. Utilizing the accurate hybrid density functional HSE06 method, the band gaps of the three structures are calculated to be 2.34 eV (2), 2.24 eV (31) and 3.22 eV (2. Optical calculations reveal that TiOS materials exhibit a good light-harvesting capability in both visible and ultraviolet spectral ranges. Moreover, the photocatalytic calculations also indicate that both 2 and 31 TiOS can provide a strong driving force for converting HO to H and O in an acidic environment with pH 0. The structural stabilities, mechanical properties, electronic structures and hydrogen evolution reaction activities are also discussed in detail. Our research suggests that two-dimensional TiOS materials have potential applications in both semiconductor devices and photocatalysis.
Fund: This work was financially supported by the National Natural Science Foundation of China (Grant Nos. 52272219 and U1904612) and the Natural Science Foundation of Henan Province (Grant No. 242300421191).
Pan Zhang(张攀), Shihai Fu(付世海), Chunying Pu(濮春英), Xin Tang(唐鑫), and Dawei Zhou(周大伟) Predicted stable two-dimensional semiconductor TiOS materials with promising photocatalytic properties: First-principles calculations 2025 Chin. Phys. B 34 057103
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