论文标题
新兴Wurtzite Baln和Bgan半导体的带对齐
Band Alignments of Emerging Wurtzite BAlN and BGaN Semiconductors
论文作者
论文摘要
Wurtzite III-二氮家族的半导体家族，其中包括GAN，INN和ALN的化合物，以及它们的衍生化三元合金，其价格高高于其广泛的带镜，晶状体恒定可调性，高击穿电压以及热和化学稳定性。将Wurtzite BXAL1-XN和BXGA1-XN三元合金掺入该家族中，引入了更大范围的带镜，晶格常数和折射率，这表明它们在Optoelectronics和Power设备领域的潜力。尖端设备设计中的一个重要参数是不同合金之间的带对齐。在我们的工作中，使用Ab Initible模拟研究了WZ-BXAL1-XN和WZ-BXGA1-XN合金之间的自然带偏移值。 Vienna ab intible仿真软件包用于执行密度功能理论计算，以获得晶格参数，带隙能和相对静电电位阵容。通过这些计算，我们能够为感兴趣的材料量化自然带偏移值，因此能够识别一些与我们研究的不同合金相关的一般定性特征。随着WZ-BALN和WZ-BGAN晶体的生长和制造的成熟，我们希望我们的结果可以为尖端设备的设计和分析提供理论基础。
The wurtzite III-Nitrides family of semiconductors, which include the compounds GaN, InN, and AlN, along with their derivative ternary alloys, is highly priced for its wide range of bandgaps, lattice constant tunability, high breakdown voltages, and thermal and chemical stability. The incorporation of wurtzite BxAl1-xN and BxGa1-xN ternary alloys into this family introduces an even larger range of bandgaps, lattice constants, and refractive indices, which indicates their potential in the fields of optoelectronics and power devices. An important parameter in the design of cutting edge devices is the band alignment between the different alloys. In our work, the natural band offset values between wz-BxAl1-xN and wz-BxGa1-xN alloys were investigated using ab initio simulations. The Vienna Ab initio Simulation Package was used to perform density functional theory calculations in order to obtain lattice parameters, band gap energies, and relative electrostatic potential lineups. Through these calculations, we were able to quantify the natural band offset values for the materials of interest, and as such were able to identify some general qualitative features associated with the different alloys we studied. As the growth and fabrication of wz-BAlN and wz-BGaN crystals matures, we hope that our results can provide a theoretical basis for design and analysis of cutting-edge devices.
