Tight-binding model for electronic structure of hexagonal boron phosphide monolayer and bilayer

Abstract

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.

Twist angle and electric gating controllable electronic structure of the two-dimensional stacked BP homo-structure

“…The monolayer BP is a direct bandgap material with a band gap of 1.299 eV, which is in line with the findings of Wang et al 's study. 42 In addition, as can be seen from the skew wave density (DOS) and wave function distributions shown in Fig. 3(a), the valence band maximum (VBM) of the monolayer BP is contributed by the 3p orbital of the P atom, while the minimum conduction band (CBM) is contributed by the 2p orbitals of the B atom.…”

Bond-Orbital-Resolved Piezoelectricity in Sp2-Hybridized Monolayer Semiconductors

“… a [ 20 ], b [ 49 ], c [ 15 ], d ( Supplementary Materials Section S4 ), e [ 50 ], f [ 51 ], g [ 26 ], h [ 52 ], i [ 53 ], j [ 22 ], k [ 28 ], l [ 54 ]. …”

Electronic structure and interface contact of two-dimensional van der Waals boron phosphide/Ga2SSe heterostructures

“…Very recently, single-layer boron phosphide (BP) has been successfully synthesized on sapphire or silicon substrates 14,15 and its properties predicted using different theoretical calculations. 16,17 It is obvious that single-layer BP is a semiconductor with a direct band gap of about 1.0-2.0 eV, depending on the measurement approaches. 18,19 Single-layer BP shows high carrier mobilities (over 10 4 cm 2 V À1 s À1 ), 20 which are comparable with those in graphene (10 5 cm 2 V À1 s À1 ).…”