E3S Web of Conf.
Volume 406, 2023The 9th International Conference on Energy Materials and Environment Engineering (ICEMEE 2023)
|Number of page(s)
|Energy Conservation Technology and Energy Sustainability
|31 July 2023
Progress in First-Principles Studies of MoS2
Department of Physics, Hebei Normal University, Shijiazhuang 050024, China
First-principles is a quantum mechanical calculation method that does not require any empirical parameters or experimental data input to predict material properties and calculate the electronic structure of materials. MoS2 has extensive applications in nanoelectronics, optoelectronics, and other fields. To expand the application range of MoS2 in nanodevices, its photoelectric properties need to be adjusted through methods such as changing the number of layers, doping, adsorption, applying external electric fields, or strain. This work reviews the research progress of first-principles calculations in MoS2 in recent years, mainly summarizing the progress of first-principles calculations in two aspects: applying strain and doping MoS2.
© The Authors, published by EDP Sciences, 2023
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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