Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations |
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| Institution: | 1. Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China;2. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China;1. School of Materials Science and Engineering, Shandong Jianzhu University, Jinan 250101, PR China;2. Beijing Aeronautical Manufacturing Technology Research Institute, Beijing 100024, PR China;1. Instituto de Física, Universidade Federal de Mato Grosso, 78060-900 Cuiabá, Mato Grosso, Brazil;2. Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-900 Fortaleza, CE, Brazil;3. Faculdade de Ciências Aplicadas, Universidade Estadual de Campinas - UNICAMP, R. Pedro Zaccaria, 1300, 13484-350 Limeira, SP, Brazil;1. Department of Physics and Astronomy, University of Manitoba, Winnipeg, Canada R3T 2N2;2. Department of Solid State Physics, Yerevan State University, Yerevan, Armenia;1. Department of Nanomaterial Engineering, Tarbiat Modares University, Tehran, Iran;2. Department of Electrical Engineering, Tarbiat Modares University, Tehran, Iran |
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| Abstract: | Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe2 (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about ?1.2 J/m2, indicating that this interface is very stable. The MoSe2 layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about ?6.5 to ?5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about ?5.0 to ?1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe2 layer. |
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| Keywords: | First-principles calculation Density of states Interface bonding energy Interface states |
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