Full potential linearized augmented plane wave calculations of structural and electronic properties of BN, BP, BAs and BSb

Abstract

A theoretical study of structural and electronic properties of boron compounds BN, BP, BAs and BSb is presented, using the full potential linearized augmented plane wave method. In this approach, the generalized gradient approximation was used for the exchange-correlation potential. Ground state properties such as lattice parameter, bulk modulus and its pressure derivative are calculated as well as structural transition pressure. The band structure is obtained for both zincblende and rocksalt structures. We also give the valence charge density at equilibrium lattice constant and at transition pressure. We show from the latter quantity the inverse role between cation and anion for BP, BAs and BSb. Results are discussed and compared with experimental and other theoretical data with reasonable agreement.

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

“…The full valence bandwidth for zb-BP obtained from our calculation is 15.53 eV; this value is comparable to theoretical estimates of 15.55 eV obtained by Lambrecht and Segall 31 and those from other theoretical works. 3,29,30,62 Our calculated indirect C-X band gap for zb-BP, as obtained from Calculation V, is 2.02 eV. This result is in excellent agreement with the established room temperature experimental band gap of 2.0 6 0.02 eV.…”

“…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. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] 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.…”

“…2,24 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. 25 Given the significance of BP to technological applications, it has been the subject of various theoretical studies, from empirical [26][27][28] to ab-initio local density approximation (LDA) [29][30][31] and generalized gradient approximation (GGA) 3,5,22 calculations.…”

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

“…46 The lower band gap of BP is no surprise and is associated with the different ionicities of each compound, which is also valid for monolayer BAs. This trend was shown earlier for their bulk counterparts, 47,48 and is generalized here to their corresponding monolayer systems. Being a direct band gap semiconductor with both the valence band maximum (VBM) and the conduction band minimum (CBM) located at the K-point, BP turns out to be a suitable 2D semiconductor for nanoelectronic applications, with a tunable band gap by chemical doping, as was previously shown for bulk BP.…”

Correlation study of optical, mechanical and thermal properties of BAs material and its experimental energy gap

“…(2) the experimental energy gap Eg = 1.46 eV reported by Chu and Hyslop [12,13] of thin film BAs material, the predicted value of the refractive index was found to be 3.11. It is very important to note that several authors [14][15][16][17] have quoted that BAs material has an indirect optical energy gap (Eg = 0.67 eV), and they have mentioned also that this later value was obtained by Bross and Bader [18]. This is not true, because the authors of Ref.…”