III-V boron materials are a class of semiconductors with a wide range of outstanding properties and applications. In this paper, the density functional theory is used to explore the structural phase stability, atomic structure, electron band structures and dynamics properties of cubic (3C) and hexagonal (2H) polytypes of boron III-V compounds. We show that polytypism has generally a weak impact on electronic and lattice dynamics properties of BP, BAs, BSb, and BBi.

We find small total energy difference between cubic and hexagonal boron-V compounds (~18.7meV/atom, ~15.8meV/atom, ~6.9meV/atom, and ~15.8meV/atom for BP, BAs, BSb and BBi respectively). Accurate quasiparticle (modified Becke-Johnson (mBJ) potential, and local density approximation-1/2) schemes predicted indirect bandgap for 3C and 2H phases of BP, BAs and BSb. Interestingly, BBi evidence narrower direct bandgap for both cubic (~0.38eV) and hexagonal (~0.19eV) crystal polytypes, which makes BBi compound a promising candidate for optoelectronic applications such as infrared sources and detectors. The dynamical stability of 2H boron compounds has also been studied to unravel the possible feasibility of experimental realizations of these compounds. Moreover, we find that the phonon properties of boron III-V compounds contrast considerably with other III-V materials, such the overbending of the transverse optical branches, the bunching of the acoustic branches, the weak LO-TO splitting, and the atypical negative Born effective charges.

III-V族硼材料是一类具有广泛优异性能和应用的半导体。在本文中，密度泛函理论用于探索硼 III-V 化合物的立方 (3C) 和六角 (2H) 多型体的结构相稳定性、原子结构、电子能带结构和动力学性质。我们表明，多型性通常对 BP、BAs、BSb 和 BBi 的电子和晶格动力学特性有较弱的影响。

我们发现立方和六方硼-V 化合物之间的总能量差异很小（BP、BAs、BSb 和 BBi 分别为~18.7meV/atom、~15.8meV/atom、~6.9meV/atom 和~15.8meV/atom）。准确的准粒子（修正的 Becke-Johnson (mBJ) 势和局部密度近似 1/2）方案预测了 BP、BAs 和 BSb 的 3C 和 2H 相的间接带隙。有趣的是，BBi 证明立方 (~0.38eV) 和六边形 (~0.19eV) 晶体多型的直接带隙更窄，这使得 BBi 化合物成为光电应用（如红外源和探测器）的有希望的候选者。还研究了 2H 硼化合物的动态稳定性，以揭示这些化合物的实验实现的可能可行性。而且，