Abstract
The geometric, electronic and optical properties of the graphene-like gallium nitride (GaN) monolayer paired with WS2 or WSe2 were studied systematically using the first-principles calculations. GaN interacts with WS2 or WSe2 via van der Waals interaction and all the most stable configurations of these two nanocomposites exhibit direct band gap characteristics. Meanwhile, the type-II heterojunctions are formed because the conduction band minimums and valence band maximums are respectively contributed by WS2 (or WSe2) and GaN. The imaginary parts of the dielectric function and the absorption spectra of the heterostructures were also calculated and the relatively improved optical properties were observed because of the new interband transitions. In addition, the band offsets as well as the intrinsic electric fields resulting from the interlayer charge transfer indicate that the electron-hole pairs recombination can be effectively inhibited, which is conducive for the photocatalysis process. Moreover, the band gaps of the heterostructures can be modulated by applying biaxial strains and even shift away the conduction band edge potential from the H+/H2 potential in a certain range, which further enhances the photocatalyst performance. The results indicate that GaN/WS2 or GaN/WSe2 nanocomposites are good candidate materials for photocatalyst or photoelectronic applications.
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Acknowledgments
This research was supported by the National Natural Science Foundation of China (51303033), Guangxi Natural Science Foundation (2014GXNSFCB118004), Guangxi Key Laboratory Foundation of Manufacturing Systems and Advanced Manufacturing Technology (15-140-30-002Z), and Guilin Science and Technology Development Foundation (20140103-3). Jiang J is supported by the Innovation Project of Guangxi Graduate Education (YCSZ2015142).
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Ruishen Meng received his bachelor degree in microelectronics manufacturing engineering from Guilin University of Electronic Technology in 2015. Now, he is a graduate student in Prof. Chen’s group. His current research interests are concentrating on 2D material heterostructures for solar energy conversion and band gap engineering.
Junke Jiang received his bachelor degree in microelectronics manufacturing engineering from Guilin University of Electronic Technology in 2014. Now, he is a graduate student in Prof. Chen’s group. His current research interests focus on exploring the 2D material application in optoelectronics and spintronics.
Xianping Chen obtained degrees from Chongqing University (BE, 2002), Dresden University of Technology, Germany (MSc, 2006), and Delft University of Technology, Netherlands (PhD, 2013). After PhD study, he was working as an associate professor at Guilin University of Electronic Technology and awarded the “One Hundred Talent Program Scholars of Guangxi”. In November 2013, he worked as a postdoctor at Tsinghua University. From 2016, he was awarded the “One Hundred Talent Program Scholars of Chongqing University” and joined the College of Optoelectronic Engineering as a full professor. His research interests are focused on developing new method to generate new materials and interfaces for nanosensors, LED, nanoelectronic and photoelectronic devices with tailored properties and improved reliability within an industrial environment.
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Meng, R., Jiang, J., Liang, Q. et al. Design of graphene-like gallium nitride and WS2/WSe2 nanocomposites for photocatalyst applications. Sci. China Mater. 59, 1027–1036 (2016). https://doi.org/10.1007/s40843-016-5122-3
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DOI: https://doi.org/10.1007/s40843-016-5122-3