Electronic Properties and Growth of Semiconductors

9408437 Bernholc将对宽禁带半导体的电子性质和生长进行全面的理论研究。对金刚石生长的研究将集中在机理上，主要集中在原子层外延过程和阶梯流生长上。氮化铝和氮化镓的研究将集中在本征缺陷、化学计量比效应以及掺杂和杂质掺入方面。对于氮化铝，将确定导致负电子亲和力的条件。将与实验者进行广泛的互动。将使用量子分子动力学，并辅之以半经验方法。代码将主要在大规模并行计算机上运行，并将根据需要开发算法。这个理论研究将集中在一类重要的半导体材料上。在这些研究中将使用先进的计算方法，包括大规模并行计算机。特别令人感兴趣的是强调这些材料的生长过程。***

9408437 Bernholc A comprehensive theoretical investigation will be done of the electronic properties and growth of wide band gap semiconductors. The studies of growth of diamond will concentrate on mechanisms and focus mainly on atomic layer epitaxy processes and step-flow growth. The studies of aluminum nitride and gallium nitride will focus on native defects, stoichiometry effects, and doping and impurity incorporation. For aluminum nitride, conditions leading to negative electron affinity will be identified. There will be extensive interactions with experimentalists. Quantum molecular dynamics will be used, supplemented with semi-empirical methods. Codes will be run primarily on massively parallel computers and algorithms will be developed as required. %%% This theoretical research will focus on an important class of semiconducting materials. Advanced computational methods will be utilized in these investigations including massively parallel computers. Of particular interest is the emphasis on growth processes for these materials. ***