Heterostructure is an effective approach in modulating the physical and chemical behavior of materials. Here, the first-principles calculations were carried out to explore the structural, electronic, and carrier mobil...Heterostructure is an effective approach in modulating the physical and chemical behavior of materials. Here, the first-principles calculations were carried out to explore the structural, electronic, and carrier mobility properties of Janus MoSSe/GaN heterostructures. This heterostructure exhibits a superior high carrier mobility of 281.28 cm^(2)·V^(−1)·s^(−1) for electron carrier and 3951.2 cm^(2)·V^(−1)·s^(−1) for hole carrier. Particularly, the magnitude of the carrier mobility can be further tuned by Janus structure and stacking modes of the heterostructure. It is revealed that the equivalent mass and elastic moduli strongly affect the carrier mobility of the heterostructure, while the deformation potential contributes to the different carrier mobility for electron and hole of the heterostructure. These results suggest that the Janus MoSSe/GaN heterostructures have many potential applications for the unique carrier mobility.展开更多
基金the Science Challenge Project(Grant No.TZ2018004)the National Natural Science Foundation of China(Grant Nos.51572016,U1530401,11747167,11804090,51472209,11774298,U1401241,and 21503012)+2 种基金the Natural Science Foundation of Hunan Province,China(Grant Nos.17C0626 and 2019JJ50148)a Tianhe-2JK computing time award at the Beijing Computational Science Research Center(CSRC)L.M.L.and G.T.acknowledge also support by the Royal Society Newton Advanced Fellowship scheme(Grant No.NAF\R1\0242).
文摘Heterostructure is an effective approach in modulating the physical and chemical behavior of materials. Here, the first-principles calculations were carried out to explore the structural, electronic, and carrier mobility properties of Janus MoSSe/GaN heterostructures. This heterostructure exhibits a superior high carrier mobility of 281.28 cm^(2)·V^(−1)·s^(−1) for electron carrier and 3951.2 cm^(2)·V^(−1)·s^(−1) for hole carrier. Particularly, the magnitude of the carrier mobility can be further tuned by Janus structure and stacking modes of the heterostructure. It is revealed that the equivalent mass and elastic moduli strongly affect the carrier mobility of the heterostructure, while the deformation potential contributes to the different carrier mobility for electron and hole of the heterostructure. These results suggest that the Janus MoSSe/GaN heterostructures have many potential applications for the unique carrier mobility.
