Calculation Study of Electric Properties on Molybdenum Disulfide By Using Density Functional Theory

International Conference on Energy Sciences 2016

能源学;物理学

Fitri, Diah Angraina^1 ; Purqon, Acep^2

Graduate Computational Science, Faculty of Mathematics and Science, Institute of Technology Bandung, Jl Ganesha 10, Bandung

40132, Indonesia^1

Physics of Earth and Complex Systems, Institute of Technology Bandung, Jl Ganesha 10, Bandung

40132, Indonesia^2

关键词: First-principles calculation;    Generalized gradient approximations;    Layer number;    Molybdenum disulfide;    Number of layers;    Symmetry properties;    Ultrasoft pseudopotentials;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/877/1/012071/pdf
DOI  :  10.1088/1742-6596/877/1/012071

来源: IOP

【 摘 要 】

Molybdenum disulfide (MoS2) has some unique properties such as symmetry properties in honeycomb structure. In this work, we investigate the electronic properties of different number of layer by using first-principles calculation based on density functional theory (DFT) with calculation using PHASE/0. The Generalized Gradient Approximation (GGA) and ultrasoft pseudopotential method were used. In this study, we compare between monolayer and multilayer of MoS2, and we investigate the effects of layer number on their electronic properties such as showing direct and indirect bandgap. The properties is important for applications in material devices and energy saving applications.