中国物理B ›› 2025, Vol. 34 ›› Issue (5): 57103-057103.doi: 10.1088/1674-1056/adb687

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Predicted stable two-dimensional semiconductor TiOS materials with promising photocatalytic properties: First-principles calculations

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. 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
  • 收稿日期:2024-11-26 修回日期:2025-01-30 接受日期:2025-02-17 发布日期:2025-04-18
  • 通讯作者: Dawei Zhou E-mail:zhoudawei@nynu.edu.cn
  • 基金资助:
    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).

Predicted stable two-dimensional semiconductor TiOS materials with promising photocatalytic properties: First-principles calculations

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. 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
  • Received:2024-11-26 Revised:2025-01-30 Accepted:2025-02-17 Published:2025-04-18
  • Contact: Dawei Zhou E-mail:zhoudawei@nynu.edu.cn
  • Supported by:
    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).

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摘要： TiO$_{2}$ 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 $P$2$_{1}/m$, $P$3$m$1 and $P$2$_{1}/c $ are identified. Among these structures, the Janus $P$3$m$1 phase is a direct bandgap semiconductor, while the $P$2$_{1}/m$ and $P$2$_{1}/c$ 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 ($P$2$_{1}/m$), 2.24 eV ($P$3$m$1) and 3.22 eV ($P$2$_{1}/c)$. 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 $P$2$_{1}/m$ and $P$3$m$1 TiOS can provide a strong driving force for converting H$_{2}$O to H$_{2}$ and O$_{2}$ 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.

关键词: first principles, structure prediction, TiOS semiconductor, photocatalysis

Abstract: TiO$_{2}$ 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 $P$2$_{1}/m$, $P$3$m$1 and $P$2$_{1}/c $ are identified. Among these structures, the Janus $P$3$m$1 phase is a direct bandgap semiconductor, while the $P$2$_{1}/m$ and $P$2$_{1}/c$ 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 ($P$2$_{1}/m$), 2.24 eV ($P$3$m$1) and 3.22 eV ($P$2$_{1}/c)$. 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 $P$2$_{1}/m$ and $P$3$m$1 TiOS can provide a strong driving force for converting H$_{2}$O to H$_{2}$ and O$_{2}$ 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.

Key words: first principles, structure prediction, TiOS semiconductor, photocatalysis

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
61.46.-w (Structure of nanoscale materials) 71.15.Nc (Total energy and cohesive energy calculations)