Bandgap engineering in BP/PtO2 van der Waals (vdW) hetero-bilayer using first-principles study

Abstract

Based on the motivation of the recent advancement of the van der Waals heterostructure (vdW HBL), we have studied the tunable optoelectronic properties of the two-dimensional (2D) boron phosphide–platinum di-oxide (BP/PtO2) heterostructure using dispersion corrected density functional theory (DFT). Six different stackings are considered to stack the 2D BP upon 2D PtO2 and are tested through DFT. Phonon spectra and binding energy calculation validate the dynamical and chemical stability of the constructed heterostructures. It is found that HBL1, HBL3, and HBL4 have type-II indirect band gaps of 0.001, 0.027, and 0.021 eV, respectively whereas the other HBLs 2, 4, and 5 show a semiconductor–metal transition. The variation in the interlayer distances, cross-plane electric field, and biaxial strain can effectively tune the bandgap, although type-II band alignment remains unaffected in all cases. A large built-in electric field, of ∼15 eV in electrostatic potential between the 2D structures and type-II band alignment of the HBL, suggests efficient separation of charges in all the HBLs. The bandgaps are highly responsive to the interlayer distances, electric field, and biaxial strain in the HBL. It is found that the bandgap increases under the application of compressive strain and an external electric field along the negative z-direction up to −0.4 V/Å. Interestingly, a semiconductor–metal transition occurs for tensile strain and the external electric field along the positive z-direction. All HBLs have efficient optical absorption in the visible and UV portions of the solar spectra, which is highly anticipated for optoelectronics applications. These unrivaled properties of the vdW BP/PtO2 HBL that we have explored make them a promising candidate for nano-electronic devices and infrared detector applications.