文献类型：期刊文献

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

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

作者：Xiang, Yi-Jie[1,2];Gao, Siyan[3];Wang, Chunlei[1,4];Fang, Haiping[5];Duan, Xiangmei[6];Zheng, Yi-Feng[2,7];Zhang, Yue-Yu[2,7]

机构：[1]Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China;[2]Univ Chinese Acad Sci, Beijing 100049, Peoples R China;[3]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China;[4]Shanghai Univ, Coll Sci, Shanghai 200444, Peoples R China;[5]East China Univ Sci & Technol, Sch Phys, Shanghai 200237, Peoples R China;[6]Ningbo Univ, Sch Phys Sci & Technol, Ningbo 315211, Peoples R China;[7]Univ Chinese Acad Sci UCAS, Wenzhou Inst, Wenzhou 325001, Peoples R China

年份：2024

卷号：33

期号：8

中文期刊名：Chinese Physics B

外文期刊名：CHINESE PHYSICS B

收录：CSTPCD;;EI(收录号：20240145919);Scopus;WOS:【SCI-EXPANDED(收录号:WOS:001283702700001)】；CSCD:【CSCD2023_2024】；PubMed;

基金：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). The computational resources are provided by the High-Performance Computing Cluster of Wenzhou Institute, UCAS and Inner Mongolia Zhongke Supercomputing Technology Co., Ltd.

语种：英文

中文关键词：photocatalysis;first principles calculations;multi-objective global optimization

外文关键词：photocatalysis; first principles calculations; multi-objective global optimization; 71.15.Mb; 71.20.-b; 71.20.Nr; 71.35.Cc

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.
Titanium dioxide (TiO2) 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 TiO2, 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.