Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

J I Ejembi,D Bagayoko,Y Malozovsky,G L Zhao,L Franklin,I H Nwigboji

doi:10.1063/1.4894692

Abstract

We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a = 4.5383 Å, is in excellent agreement with the experimental value of 2.02 ± 0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.

Highlights

An accurate description of electronic properties of semiconductors plays an important role in their applications
We present the complete description of the electronic, transport, and structural properties of zinc blende boron phosphide
The full valence bandwidth for zinc blende boron phosphide (zb-Boron phosphide (BP)) obtained from our calculation is 15.53 eV; this value is comparable to theoretical estimates of 15.55 eV obtained by Lambrecht and Segall31 and those from other theoretical works

Summary

Introduction

An accurate description of electronic properties of semiconductors plays an important role in their applications. Over the past few years, there have been increasing interests in the study of group III–V compounds, due to their interesting properties for applications.. Boron phosphide (BP) has a very high thermal conductivity, a significant hardness, and an indirect band-gap.. Boron phosphide (BP) has a very high thermal conductivity, a significant hardness, and an indirect band-gap.21 Because of these properties, BP is useful in high temperature electronics applications and electro-optical devices in the short-wavelength range of the visible spectrum.. Under ambient conditions, it crystallizes in the zinc blende (zb) structure.. It crystallizes in the zinc blende (zb) structure.23 It is classified as a refractory material and resembles silicon carbide electronically.. It crystallizes in the zinc blende (zb) structure. It is classified as a refractory material and resembles silicon carbide electronically. BP shows a strong covalent nature and exhibits an unusual behavior due to a small core and the absence of p electrons in the core of the boron atom.

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