Tight-binding model for electronic structure of hexagonal boron phosphide monolayer and bilayer
Tight-binding model for electronic structure of hexagonal boron phosphide monolayer and bilayer
复制标题
六方磷化硼单层和双层电子结构的紧束缚模型
DOI：
10.1088/1361-648x/ab1528
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发表时间：
2019-04
期刊：
影响因子：
--
通讯作者：
Xu Jinrong
中科院分区：
文献类型：
--
作者：
Wang Ying;Huang Changbao;Li Dong;Li Ping;Yu Jiangying;Zhang Yuzhong;Xu Jinrong
Graphene-like hexagonal boron phosphide with its moderate band gap and high carrier mobility is considered to be a high potential material for electronics and optoelectronics. In this work, the tight-binding Hamiltonian of hexagonal boron phosphide monolayer and bilayer with two stacking orders are derived in detail. Including up to fifth-nearest-neighbor in plane and next-nearest-neighbor interlayer hoppings, the tight-binding approximated band structure can well reproduce the first-principle calculations based on the screened Heyd–Scuseria–Ernzerhof hybrid functional level over the entire Brillouin zone. The band gap deviations for monolayer and bilayer between our tight-binding and first-principle results are only 2 meV. The low-energy effective Hamiltonian matrix and band structure are obtained by expanding the full band structure close to the K point. The results show that the iso-energetic lines of maximum valence band in the vicinity of K point undergo a pseudo-Lifshitz transition from h-BP monolayer to AB_B-P or AB_B-B bilayer. The mechanism of pseudo-Lifshitz transition can be attributed to two interlayer hoppings rather than one.
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