Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 124, Issue 42, Pages 22893-22902Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c04719
Keywords
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Funding
- Joint Center for Artificial Photosynthesis, a Department of Energy (DOE) Energy Innovation Hub through the Office of Science of the U.S. Department of Energy [DESC0004993]
- Ministry of Science and Technology (MoST), Taiwan
- Center of Atomic Initiative for New Materials, National Taiwan University, from the Featured Areas Research Center Program within Ministry of Education in Taiwan [108L9008]
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Chemical alloying is a powerful approach to tune the electronic structure of semiconductors and has led to the synthesis of ternary and quaternary two-dimensional (2D) dichalcogenide semiconductor alloys (e.g., MoSSe2, WSSe2, etc.). To date, most of the studies have been focused on determining the chemical composition by evaluating the optical properties, primarily via photoluminescence and reflection spectroscopy of these materials in the 2D monolayer limit. However, a comprehensive study of alloying in multilayer films with direct measurement of electronic structure, combined with first-principles theory, is required for a complete understanding of this promising class of semiconductors. We have combined first-principles density functional theory calculations with experimental characterization of MoS2(1-x)Se2x (where x ranges from 0 to 1) alloys using X-ray photoelectron spectroscopy to evaluate the valence and conduction band edge positions in each alloy. Moreover, our observations reveal that the valence band edge energies for molybdenum sulfide/selenide alloys increase as a function of increasing selenium concentration. These experimental results agree well with the results of density functional theory calculations showing a similar trend in calculated valence band edges. Our studies suggest that alloying is an effective technique for tuning the band edges of transition-metal dichalcogenides, with implications for applications such as solar cells and photoelectrochemical devices.
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