Electronic Structures of Monolayer Binary and Ternary 2D Materials: MoS2, WS2, Mo1- xCr x S2, and W1- xCr x S2 Using Density Functional Theory Calculations

Chieh-Yang Chen; Yiming Li; Min-Hui Chuang

doi:10.3390/nano13010068

Electronic Structures of Monolayer Binary and Ternary 2D Materials: MoS₂, WS₂, Mo_{1- x}Cr _x S₂, and W_{1- x}Cr _x S₂ Using Density Functional Theory Calculations

Nanomaterials (Basel). 2022 Dec 23;13(1):68. doi: 10.3390/nano13010068.

Authors

Chieh-Yang Chen^{1

2}, Yiming Li^{1

2

3

4

5}, Min-Hui Chuang^{1

2}

Affiliations

¹ Parallel and Scientific Computing Laboratory, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan.
² Institute of Communications Engineering, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan.
³ Institute of Biomedical Engineering, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan.
⁴ Department of Electronics and Electrical Engineering, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan.
⁵ Center for mmWave Smart Radar System and Technologies, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan.

Abstract

Two-dimensional (2D) materials with binary compounds, such as transition-metal chalcogenides, have emerged as complementary materials due to their tunable band gap and modulated electrical properties via the layer number. Ternary 2D materials are promising in nanoelectronics and optoelectronics. According to the calculation of density functional theory, in this work, we study the electronic structures of ternary 2D materials: monolayer Mo_1-xCr_xS₂ and W_1-xCr_xS₂. They are mainly based on monolayer molybdenum disulfide and tungsten disulfide and have tunable direct band gaps and work functions via the different mole fractions of chromium (Cr). Meanwhile, the Cr atoms deform the monolayer structures and increase their thicknesses. Induced by different mole fractions of Cr material, energy band diagrams, the projected density of states, and charge transfers are further discussed.

Keywords: band structure; binary 2D materials; chromium; density functional theory; density of state; mole fraction; molybdenum disulfide; ternary 2D materials; tungsten disulfide; two-dimensional materials.

Grants and funding

111-2221-E-A49-181/National Science and Technology Council, Taiwan