Strain Effects in Wurtzite Boron Nitride: Elastic Constants, Internal Strain, and Deformation Potentials from Hybrid Functional Density Functional Theory

Abstract

Boron‐containing III‐nitride heterostructures have recently attracted significant attention for improving the efficiency of visible and UV light emitters. However, the fundamental material properties of wurtzite (WZ) boron nitride (BN) are largely unexplored. Here, highly accurate first‐principles calculations are used to gain insight into internal strain, elastic constants, and electronic band structure deformation potentials. These parameters are key ingredients for simulating, and thus predicting, electronic and optical properties of boron‐containing III‐nitride‐based light emitters. The ab initio calculations show, for instance, that the quasi‐cubic approximation for deformation potentials is a poor approximation for WZ BN.

Absolute deformation potentials and absolute energy levels of III-N, ZnO, and II-IV-N2 semiconductors for optoelectronic applications

“…In table 1, we list the calculated absolute deformation potentials (ADPs) and the absolute energy levles (AELs) by taking the vacuum level as the reference level (E C and E V ) for wurtzite III-N and ZnO. The results from [28,29] are included for comparison and in line with our results. The deviations could be attributed to the different choices of the exchangecorrelation functionals and the pseudopotentials.…”

“…Deformation potentials (in eV) and absolute energy levels (in eV) of wurtzite AlN, GaN, and InN. In the parenthesis, the results taken from [28,29]…”

First-Principles Calculations to Investigate the Structural, Electronic, Optical, and Elastic Constants; Thermal Conductivity; Raman Scattering; Mulliken Population; and XPS Loss Features of Boron Nitride Polytypes

“…It has excellent thermal conductivity and is considered a natural protective coating and a UV emitter. , The metastable phase stacking sequence w-B2N2 occurs in the formation of a covalent bond between B and N atoms with sp 3 and sp 2 hybridization. It is created from h-B2N2 by applying high pressure at ambient temperature. − However, relatively few attempts have been made to address the thermal conductivity, Raman signature, and optical properties, and there have been no predictions of the X-ray absorption near-edge structure (XANES) spectra. This led us to explore its physical and chemical properties.…”

BAlGaN light‐emitting diode emitting at 350 nm

“…Wurtzite boron nitride is an ultra-wide indirect bandgap material with a bandgap of ∼6.7 eV, while the bandgap estimate for a direct transition is ∼13 eV [5,6]. The relatively small BN lattice constant of a ≈ 2.5 Å allows for the possibility of lattice-matching between well and barrier/buffer material [7]. Therefore, the addition of small amounts of BN to the (Al)GaN QWs has the potential to negate the polarisation field across the well and reduce the QCSE, thereby increasing the IQE.…”