Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

doi:10.1088/1674-1056/ad4bc3

中国物理B ›› 2024, Vol. 33 ›› Issue (8): 87101-087101.doi: 10.1088/1674-1056/ad4bc3

Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

Yi-Jie Xiang(向依婕)^1,2, Siyan Gao(高思妍)³, Chunlei Wang(王春雷)^1,4, Haiping Fang(方海平)⁵, Xiangmei Duan(段香梅)⁶, Yi-Feng Zheng(郑益峰)^2,7,†, and Yue-Yu Zhang(张越宇)^2,7,‡

1 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;
2 University of Chinese Academy of Sciences, Beijing 100049, China;
3 School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237, China;
4 College of Science, Shanghai University, Shanghai 200444, China;
5 School of Physics, East China University of Science and Technology, Shanghai 200237, China;
6 School of Physical Science and Technology, Ningbo University, Ningbo 315211, China;
7 Wenzhou Institute, University of Chinese Academy of Sciences (UCAS), Wenzhou 325001, China

收稿日期:2024-05-11 修回日期:2024-05-12 出版日期:2024-08-15 发布日期:2024-07-30
通讯作者: Yi-Feng Zheng, Yue-Yu Zhang E-mail:zhengyifeng@ucas.ac.cn;zhangyy@wiucas.ac.cn
基金资助:
Project supported by the Natural Science Foundation of WIUCAS (Grant Nos. WIUCASQD2023004 and WIUCASQD2022025), the National Natural Science Foundation of China (Grant Nos. 12304006, 12104452, 12022508, 12074394, and 12374061), the Shanghai Science and Technology Innovation Action Plan (Grant No. 23JC1401400), and the Natural Science Foundation of Wenzhou (Grant No. L2023005).

Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

1 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;
2 University of Chinese Academy of Sciences, Beijing 100049, China;
3 School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237, China;
4 College of Science, Shanghai University, Shanghai 200444, China;
5 School of Physics, East China University of Science and Technology, Shanghai 200237, China;
6 School of Physical Science and Technology, Ningbo University, Ningbo 315211, China;
7 Wenzhou Institute, University of Chinese Academy of Sciences (UCAS), Wenzhou 325001, China

Received:2024-05-11 Revised:2024-05-12 Online:2024-08-15 Published:2024-07-30
Contact: Yi-Feng Zheng, Yue-Yu Zhang E-mail:zhengyifeng@ucas.ac.cn;zhangyy@wiucas.ac.cn
Supported by:
Project supported by the Natural Science Foundation of WIUCAS (Grant Nos. WIUCASQD2023004 and WIUCASQD2022025), the National Natural Science Foundation of China (Grant Nos. 12304006, 12104452, 12022508, 12074394, and 12374061), the Shanghai Science and Technology Innovation Action Plan (Grant No. 23JC1401400), and the Natural Science Foundation of Wenzhou (Grant No. L2023005).

摘要/Abstract

摘要： Titanium dioxide (TiO$_{2}$) has attracted considerable research attentions for its promising applications in solar cells and photocatalytic devices. However, the intrinsic challenge lies in the relatively low energy conversion efficiency of TiO$_{2}$, primarily attributed to the substantial band gaps (exceeding 3.0 eV) associated with its rutile and anatase phases. Leveraging multi-objective global optimization, we have identified two quasi-layered ternary Ti-O-S crystals, composed of titanium, oxygen, and sulfur. The calculations of formation energy, phonon dispersions, and thermal stability confirm the chemical, dynamical and thermal stability of these newly discovered phases. Employing the state-of-art hybrid density functional approach and many-body perturbation theory (quasiparticle GW approach and Bethe-Salpeter equation), we calculate the optical properties of both the TiOS phases. Significantly, both phases show favorable photocatalytic characteristics, featuring band gaps suitable for visible optical absorption and appropriate band alignments with water for effective charge carrier separation. Therefore, ternary compound TiOS holds the potential for achieving high-efficiency photochemical conversion, showing our multi-objective global optimization provides a new approach for novel environmental and energy materials design with multicomponent compounds.

关键词: photocatalysis, first principles calculations, multi-objective global optimization

Abstract: Titanium dioxide (TiO$_{2}$) has attracted considerable research attentions for its promising applications in solar cells and photocatalytic devices. However, the intrinsic challenge lies in the relatively low energy conversion efficiency of TiO$_{2}$, primarily attributed to the substantial band gaps (exceeding 3.0 eV) associated with its rutile and anatase phases. Leveraging multi-objective global optimization, we have identified two quasi-layered ternary Ti-O-S crystals, composed of titanium, oxygen, and sulfur. The calculations of formation energy, phonon dispersions, and thermal stability confirm the chemical, dynamical and thermal stability of these newly discovered phases. Employing the state-of-art hybrid density functional approach and many-body perturbation theory (quasiparticle GW approach and Bethe-Salpeter equation), we calculate the optical properties of both the TiOS phases. Significantly, both phases show favorable photocatalytic characteristics, featuring band gaps suitable for visible optical absorption and appropriate band alignments with water for effective charge carrier separation. Therefore, ternary compound TiOS holds the potential for achieving high-efficiency photochemical conversion, showing our multi-objective global optimization provides a new approach for novel environmental and energy materials design with multicomponent compounds.

Key words: photocatalysis, first principles calculations, multi-objective global optimization

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

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 71.20.Nr (Semiconductor compounds) 71.35.Cc (Intrinsic properties of excitons; optical absorption spectra)

Yi-Jie Xiang(向依婕), Siyan Gao(高思妍), Chunlei Wang(王春雷), Haiping Fang(方海平), Xiangmei Duan(段香梅), Yi-Feng Zheng(郑益峰), and Yue-Yu Zhang(张越宇). Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties[J]. 中国物理B, 2024, 33(8): 87101-087101.

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Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

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