首页|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

扫码查看
原文链接
  • NETL
  • NSTL
  • 万方数据
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.

photocatalysisfirst principles calculationsmulti-objective global optimization

向依婕、高思妍、王春雷、方海平、段香梅、郑益峰、张越宇

展开 >

Shanghai Institute of Applied Physics,Chinese Academy of Sciences,Shanghai 201800,China

University of Chinese Academy of Sciences,Beijing 100049,China

School of Materials Science and Engineering,East China University of Science and Technology,Shanghai 200237,China

College of Science,Shanghai University,Shanghai 200444,China

School of Physics,East China University of Science and Technology,Shanghai 200237,China

School of Physical Science and Technology,Ningbo University,Ningbo 315211,China

Wenzhou Institute,University of Chinese Academy of Sciences(UCAS),Wenzhou 325001,China

展开 >

Natural Science Foundation of WIUCASNatural Science Foundation of WIUCASNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaShanghai Science and Technology Innovation Action PlanNatural Science Foundation of Wenzhou

WIUCASQD2023004WIU-CASQD2022025123040061210445212022508120743941237406123JC1401400L2023005

2024

10.1088/1674-1056/ad4bc3

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
年,卷(期)：2024.33(8)