The tunable electronic and optical properties of WS2/PtO2 heterojunctions are calculated by first principles

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2024-11-19 DOI:10.1016/j.chemphys.2024.112524

Weiwei Duan , Xing Wei , Kanghao Liang, Yan Zhang, Yun Yang, Jian Liu, Ye Tian, Li Duan

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Abstract

In this paper, the optical and electrical characteristics of WS₂/PtO₂ heterojunction are calculated by first principles method. The results show that WS₂/PtO₂ heterojunction is a semiconductor heterojunction with an indirect bandgap of 0.7 eV and a Type-Ⅱ band distribution, which can achieve rapid division and transport of photogenerated carriers. Its narrow band gap has a unique electronic structure and tunability, which shows great application potential in high-performance optoelectronic devices and solar cells. When we apply biaxial strain and electric field, the WS₂/PtO₂ heterojunction has semiconductor–metal transition. This transformation can be used in electronic devices to regulate the carrier concentration and transport characteristics in electronic devices. It also shows excellent properties in optics. The above shows that the stable structure and tunable electronic properties make WS₂/PtO₂ heterojunctions hold significant promise for future optoelectronic devices and other applications.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.