Tunable Contact Types and Interfacial Electronic Properties in TaS<sub>2</sub>/MoS<sub>2</sub> and TaS<sub>2</sub>/WSe<sub>2</sub> Heterostructures
Xiangjiu Zhu,
Hongxing Jiang,
Yukai Zhang,
Dandan Wang,
Lin Fan,
Yanli Chen,
Xin Qu,
Lihua Yang,
Yang Liu
Affiliations
Xiangjiu Zhu
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China
Hongxing Jiang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China
Yukai Zhang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China
Dandan Wang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China
Lin Fan
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China
Yanli Chen
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China
Xin Qu
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China
Lihua Yang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China
Yang Liu
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China
Following the successful experimental synthesis of single-layer metallic 1T-TaS2 and semiconducting 2H-MoS2, 2H-WSe2, we perform a first-principles study to investigate the electronic and interfacial features of metal/semiconductor 1T-TaS2/2H-MoS2 and 1T-TaS2/2H-WSe2 van der Waals heterostructures (vdWHs) contact. We show that 1T-TaS2/2H-MoS2 and 1T-TaS2/2H-WSe2 form n-type Schottky contact (n-ShC type) and p-type Schottky contact (p-ShC type) with ultralow Schottky barrier height (SBH), respectively. This indicates that 1T-TaS2 can be considered as an effective metal contact with high charge injection efficiency for 2H-MoS2, 2H-WSe2 semiconductors. In addition, the electronic structure and interfacial properties of 1T-TaS2/2H-MoS2 and 1T-TaS2/2H-WSe2 van der Waals heterostructures can be transformed from n-type to p-type Schottky contact through the effect of layer spacing and the electric field. At the same time, the transition from Schottky contact to Ohmic contact can also occur by relying on the electric field and different interlayer spacing. Our results may provide a new approach for photoelectric application design based on metal/semiconductor 1T-TaS2/2H-MoS2 and 1T-TaS2/2H-WSe2 van der Waals heterostructures.