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

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.

Realization of a p–n junction in a single layer boron-phosphide

“…Our results indicate that m* is nearly isotropic for electrons and holes. When compared with the corresponding 3D systems, m e * and m h * are significantly smaller than both the bulk BP counterpart 45 and comparable with those of single layer black phosphorus 52 (m e * = 0.09-0.17 m 0 and m h * = 0.14-0.22 m 0 ). These data suggest that monolayer BP is a promising candidate material for the next generation of electronic devices.…”

“…The experimentally measured 44 and the calculated band gap using ab initio methods is 2.02 eV. 45 Once the dimension is reduced from 3D to 2D, not only the band gap is decreased but BP is also converted into a direct gap semiconductor. It should be noted that monolayer BN, another material within the same class, is an insulator with a large band gap of 4.6 eV.…”

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

“…An added motivation stems from the potential applications of the material. Our work portends success in light of the fact that our method, the Bagayoko, Zhao, and Williams (BZW), [18][19][20][21][22] as enhanced by Ekuma and Franklin (BZW-EF), [23][24][25][26][27][28] using LDA and GGA potentials, has not only successfully described numerous semiconductors but also predicted the band gaps of cubic Si 3 N 4 , cubic InN, and rutile TiO 2 , which were later confirmed by the experiment. 24 The rest of this paper is organized as follows: Section II describes the computational method.…”

“…22,23,25-27,29-33, 36 We employed the local density approximation (LDA) potential of Ceperley and Alder, 34 as parameterized by Vosko and his group 35 and the linear combination of Gaussian orbitals (LCGO). The implementation of LCGO followed the Bagayoko, Zhao, and Williams (BZW) 18,22,[29][30][31][32] method, as enhanced by Ekuma and Franklin,22,25 in carrying out our self-consistent calculations. This method leads to the absolute minima of the occupied energies.…”

“…Beginning with a small basis set, no smaller than the minimum basis set, the BZW-EF method [23][24][25][26][27]36 requires successive and completely self-consistent calculations with the basis set being augmented in size and changing in angular and radial features. The minimum basis set is the one that is just large enough to account for all the electrons present in the material under study.…”