A Caltech Library Service

Band Edge Tailoring in Few-Layer Two-Dimensional Molybdenum Sulfide/Selenide Alloys

Lin, Yi-Rung and Cheng, Wen-Hui and Richter, Matthias H. and DuChene, Joseph S. and Peterson, Elizabeth A. and Went, Cora M. and Al Balushi, Zakaria Y. and Jariwala, Deep and Neaton, Jeffrey B. and Chen, Li-Chyong and Atwater, Harry A. (2020) Band Edge Tailoring in Few-Layer Two-Dimensional Molybdenum Sulfide/Selenide Alloys. Journal of Physical Chemistry C, 124 (42). pp. 22893-22902. ISSN 1932-7447. doi:10.1021/acs.jpcc.0c04719.

[img] PDF - Accepted Version
See Usage Policy.

[img] PDF (Raman characterizations of MOCVD-grown MoS2 on a 4 inch SiO2/Si substrate, valence band and work function spectra measured by XPS, extinction coefficients of different MoS2(1-x)Se2x samples, simulated bond angles of pristine MoS2, MoSSe, and MoSe2...) - Supplemental Material
See Usage Policy.


Use this Persistent URL to link to this item:


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 MoS_(2(1-x))Se_(2x) (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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Lin, Yi-Rung0000-0003-0331-3822
Cheng, Wen-Hui0000-0003-3233-4606
Richter, Matthias H.0000-0003-0091-2045
DuChene, Joseph S.0000-0002-7145-323X
Peterson, Elizabeth A.0000-0001-5379-3604
Went, Cora M.0000-0001-7737-3348
Al Balushi, Zakaria Y.0000-0003-0589-1618
Jariwala, Deep0000-0002-3570-8768
Neaton, Jeffrey B.0000-0001-7585-6135
Chen, Li-Chyong0000-0001-6373-7729
Atwater, Harry A.0000-0001-9435-0201
Additional Information:© 2020 American Chemical Society. Received: June 17, 2020; Revised: September 11, 2020; Published: September 14, 2020. This work was performed in the Joint Center for Artificial Photosynthesis, a Department of Energy (DOE) Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under award number DE-SC0004993. X-ray photoelectron spectroscopy was carried out at the Molecular Materials Research Center of the Beckman Institute of the California Institute of Technology. Y.-R.L. acknowledges supports from the Ministry of Science and Technology (MoST), Taiwan. Y.-R.L. also acknowledges financial support by the Center of Atomic Initiative for New Materials, National Taiwan University, from the Featured Areas Research Center Program within the framework of the Higher Education Sprout Project by the Ministry of Education in Taiwan (108L9008). The authors declare no competing financial interest.
Group:JCAP, Resnick Sustainability Institute
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0004993
Ministry of Science and Technology (Taipei)UNSPECIFIED
National Taiwan UniversityUNSPECIFIED
Ministry of Education (Taipei)108L9008
Issue or Number:42
Record Number:CaltechAUTHORS:20200914-111809687
Persistent URL:
Official Citation:Band Edge Tailoring in Few-Layer Two-Dimensional Molybdenum Sulfide/Selenide Alloys. Yi-Rung Lin, Wen-Hui Cheng, Matthias H. Richter, Joseph S. DuChene, Elizabeth A. Peterson, Cora M. Went, Zakaria Y. Al Balushi, Deep Jariwala, Jeffrey B. Neaton, Li-Chyong Chen, and Harry A. Atwater. The Journal of Physical Chemistry C 2020 124 (42), 22893-22902; DOI: 10.1021/acs.jpcc.0c04719
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:105375
Deposited By: George Porter
Deposited On:14 Sep 2020 22:20
Last Modified:16 Nov 2021 18:42

Repository Staff Only: item control page