In this work, first-principles calculations are used to study the structural stability, electronic and optical properties of GaAs/AlAs heterostructures. The results show that by controlling the interlayer spacing or applying an external electric field and plane strain, the band gap of the heterostructure can be effectively adjusted, and direct-indirect band gap and semiconductor-metal transitions occurs during this process. Compared with isolated single layer, the absorbance of GaAs/AlAs heterostructure is greatly improved. The absorption area extends to the visible area. This shows that it can be used as a potential candidate for optoelectronic materials and optoelectronic devices.

在这项工作中，第一性原理计算用于研究GaAs / AlAs异质结构的结构稳定性，电子和光学性质。结果表明，通过控制层间间距或施加外部电场和平面应变，可以有效地调节异质结构的带隙，并且在此过程中发生直接-间接带隙和半导体-金属跃迁。与孤立的单层相比，GaAs / AlAs异质结构的吸光度大大提高。吸收区域延伸到可见区域。这表明它可以用作光电子材料和光电子器件的潜在候选者。