Cubic, wurtzite, and 4H-BN band structures calculated using GW methods and maximally localized Wannier functions interpolation

Quasiparticle band structures of cubic boron nitride (c-BN), wurtzite boron nitride (w-BN), and 4H-BN are calculated using GW methods. Maximally localized Wannier functions are used to interpolate quasiparticle energies at arbitrary points along high symmetry lines in the first Brillouin zone based on quasiparticle energies and wavefunctions on a uniform grid. Quasiparticle self-consistent GW (QPscGW) predictions are compared with results obtained using the one-shot G0W0 approximation and density functional theory. All of the polymorphs of BN considered in this paper have indirect band-gaps. The band-gap energies predicated using the one-shot G0W0 are 6.18 eV for c-BN, 6.86 eV for w-BN, and 7.48 eV for 4H-BN. The QPscGW calculations, which are based on the pseudopotential approximation, predict larger band gaps for these BN polymorphs.

► Band structures of sp3-bonded BN polytypes are calculated by GW method. ► MLWF interpolation is employed to obtain QPscGW band structures. ► G0W0 band gaps are compared with QPscGW band gaps. ► Band gap energies are predicted for w-BN and 4H-BN.