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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.
This article was published in the following journal.
Name: Journal of physics. Condensed matter : an Institute of Physics journal
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A trace element with the atomic symbol B, atomic number 5, and atomic weight 10.81. Boron-10, an isotope of boron, is used as a neutron absorber in BORON NEUTRON CAPTURE THERAPY.
Proteins that take part in the formation or structure of TIGHT JUNCTIONS.
Inorganic or organic compounds that contain boron as an integral part of the molecule.
A technique for the treatment of neoplasms, especially gliomas and melanomas in which boron-10, an isotope, is introduced into the target cells followed by irradiation with thermal neutrons.
Organic compounds containing carbon and hydrogen in the form of an unsaturated, usually hexagonal ring structure. The compounds can be single ring, or double, triple, or multiple fused rings.