BAs is a III–V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain effects on band alignments and carrier mobility, considering BAs as both a thin film and a substrate for lattice-matched materials. The results show that isotropic biaxial in-plane strain decreases the band gap independent of sign or direction. In addition, 1% biaxial tensile strain increases the in-plane electron and hole mobilities at 300 K by >60% compared to the unstrained values due to a reduction of the electron effective mass and of hole interband scattering. Moreover, BAs is shown to be nearly lattice-matched with InGaN and ZnSnN₂, two important optoelectronic semiconductors with tunable band gaps by alloying and cation disorder, respectively. The results predict type-II band alignments and determine the absolute band offsets of these two materials with BAs. The combination of the ultra-high thermal conductivity and intrinsic p-type character of BAs, with its high electron and hole mobilities that can be further increased by tensile strain, as well as the lattice-match and the type-II band alignment with intrinsically n-type InGaN and ZnSnN₂ demonstrate the potential of BAs heterostructures for electronic and optoelectronic devices.

BAs是具有超高导热率的III–V半导体，但是其许多电子特性尚不清楚。这项工作应用预测性原子计算来研究BAs异质结构的性质，例如对带取向和载流子迁移率的应变影响，同时将BAs视为薄膜和晶格匹配材料的衬底。结果表明，各向同性双轴面内应变减小了带隙，而与符号或方向无关。另外，由于电子有效质量的降低和空穴带间散射的降低，与未应变值相比，在300 K时1％的双轴拉伸应变将平面内电子和空穴迁移率提高了> 60％。此外，BAs与InGaN和ZnSnN ₂几乎晶格匹配，这两个重要的光电半导体分别具有通过合金化和阳离子无序调节的带隙。结果预测了II型能带排列，并确定了这两种具有BA的材料的绝对能带偏移。超高导热系数和BAs的固有p型特性的结合，其高电子和空穴迁移率可以通过拉伸应变进一步提高，并且晶格匹配和II型能带排列与固有n型InGaN和ZnSnN ₂证明了BAs异质结构在电子和光电设备中的潜力。