Electro-optical properties of strained monolayer boron phosphide

Abstract

In this paper, we use tight-binding approximation and linear response theory to study the electronic and optical properties of strained monolayer boron-phosphide (h-BP). Compared with the previous DFT study and adding on-site energy variation to the Hamiltonian, we propose a theoretical approach to investigate the strain effects on the electronic and optical properties of the h-BP. Applying tensile strain increases the gap while compressive strain reduces it as the maximum and minimum of the gap are 1.45 eV and 1.14 eV respectively and are related to the biaxial strain. Also, we investigate the optical conductivity and electron energy loss spectrum (EELS) of the pristine and strained h-BP. The absorption peak of the $$\Re\sigma_{xx,yy}$$ ℜ σ x x , y y appears in energy about 4 eV but applying strain shifts the peak’s energy. Optical properties of pristine h-BP are isotopic and biaxial strain preserves this isotropy, but uniaxial strain exerts anisotropic behavior in the system.

Comparison of lattice thermal conductivity using ab-initio DFT, machine learning interatomic potentials, and temperature dependent effective potential: a case study of hexagonal BN and BP bilayer

“…The hexagonal Boron Nitride (BN) and Boron Phosphide (BP) bilayer systems consist of a stacking configuration with lattice parameters a = b = 2.51 and 3.21 Å respectively with vacuum, c = 10 Å (figures 1(a) and (c)) aligning well with the experimentally synthesized systems [27,28]. In this arrangement, the bottom-layered atoms overlap with the upper layer in the xy plane.…”

“…The electronic band structure of the P−3m 1 phase of hexagonal BN and BP has been shown in figure S2, computed using PBE and HSE06 functionals. The BN and BP bilayers exhibit an indirect bandgap of 4.25 and 5.56 eV and a direct bandgap of 0.80 and 1.73 eV, respectively using PBE (HSE 06) functionals [27,28]. The contribution of the different orbitals to the conduction band minimum (CBM) and valence band maximum (VBM) has been illustrated from the partial density of states as shown in figure S2.…”