中国物理B(英文版)2024，Vol.33Issue(8) ：436-443.DOI:10.1088/1674-1056/ad4bc3

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

向依婕 高思妍 王春雷 方海平 段香梅 郑益峰 张越宇
中国物理B(英文版)2024，Vol.33Issue(8) ：436-443.DOI:10.1088/1674-1056/ad4bc3
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Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

向依婕 1高思妍 2王春雷 3方海平 4段香梅 5郑益峰 6张越宇6
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作者信息

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

Titanium dioxide(Ti02)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 Ti02,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

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基金项目

Natural Science Foundation of WIUCAS(WIUCASQD2023004)

Natural Science Foundation of WIUCAS(WIU-CASQD2022025)

National Natural Science Foundation of China(12304006)

National Natural Science Foundation of China(12104452)

National Natural Science Foundation of China(12022508)

National Natural Science Foundation of China(12074394)

National Natural Science Foundation of China(12374061)

Shanghai Science and Technology Innovation Action Plan(23JC1401400)

Natural Science Foundation of Wenzhou(L2023005)

出版年

2024
中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
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