论文标题
超宽频段差距B $ _x $ al $ _ {1-x} $ n材料的Ab-Initio预测
Ab-initio Prediction of Ultra-Wide Band Gap B$_x$Al$_{1-x}$N Materials
论文作者
论文摘要
超宽的带隙（UWBG）材料有望在电力电子产品的未来中发挥重要作用。预计由UWBG材料制成的设备将比目前的硅和基于碳化硅的设备在更高的电压，频率和温度下运行。甚至可以导致此类设备的显着微型化。在UWBG领域，氮化铝和氮化硼引起了极大的兴趣，但是，B $ _X $ al $ _ {1-x} $ n合金的研究要少得多。在本文中，使用结合密度功能理论和群集扩展方法的第一原理模拟，我们预测了b $ _x $ al $ _ {1-x} $ n合金的晶体结构。我们发现B $ _x $ al $ _ {1-x} $ n的17个基态结构，地层能量在0.11至0.25 ev/Atom之间。所有这些结构都被发现动态稳定。 B $ _x $ al $ _ {1-x} $ n结构主要具有四面体键合环境，但是，某些结构表现出$ sp^2 $债券，类似于六边形BN。这项工作扩大了我们对b $ _x $ al $ _ {1-x} $ n的结构，能量和键合的知识。
Ultra-wide band gap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG materials are expected to operate at higher voltages, frequencies, and temperatures than current silicon and silicon carbide based devices; and can even lead to significant miniaturization of such devices. In the UWBG field, aluminum nitride and boron nitride have attracted great interest, however, the B$_x$Al$_{1-x}$N alloys are much less studied. In this article, using first-principles simulations combining density-functional theory and cluster expansion method we predict the crystal structure of B$_x$Al$_{1-x}$N alloys. We find 17 ground state structures of B$_x$Al$_{1-x}$N with formation energies between 0.11 and 0.25 eV/atom. All of these structures are found to be dynamically stable. The B$_x$Al$_{1-x}$N structures are found to have predominantly a tetrahedral bonding environment, however, some structures exhibit $sp^2$ bonds similar to hexagonal BN. This work expands our knowledge of the structures, energies, and bonding in B$_x$Al$_{1-x}$N aiding their synthesis, innovation of lateral or vertical devices, and discovery of compatible dielectric and Ohmic contact materials.
