论文标题
BALN和BGAN合金中的带结构和直接到间接的带隙过渡：第一个主要研究
Band structures and direct-to-indirect bandgap transitions in BAlN and BGaN alloys: a first principle study
论文作者
论文摘要
在这项工作中，使用MedeA-VASP使用HSE混合密度功能理论来系统地研究BGAN和BALN合金的能量带结构。 B含量约为44％的BGAN合金的直接间接带隙过渡，B含量约为B含量约为24％。也已经证明了两种材料在不同B组成处的电子和孔有效质量的变化。已经观察到了有效的BGAN和BALN合金从B = 0％到25％的大量变化。最后，显示了带有硼的III氮化物家族的能量带隙与晶格常数的图片。
In this work, the energy band structures of BGaN and BAlN alloys are systematically studied through first-principles calculation using HSE hybrid density functional theory by MedeA-VASP. Direct-indirect bandgap transition of BGaN alloys at B content around 44% and that of BAlN alloys at B content about 24% have been identified. The variation of electron and hole effective masses of both materials at different B compositions have also been demonstrated. A large change in hole effective masses of BGaN and BAlN alloys from B=0% to 25% has been observed. Finally, a picture of energy bandgap versus lattice constant of III-nitride family with boron is shown.
