Electron States and Transport in Amorphous Semiconductors

9618789德拉博尔德这笔赠款是为了支持非晶硅和相关材料的电子性质的研究。利用成熟的电子结构技术，辅以热分子动力学模拟，计划研究：(1)中间禁带和带尾态的微观结构以及声子的影响，(2)在包含数千个原子的三维模型中电子局域化的性质，(3)在氢化非晶硅中掺杂硼和磷的影响，利用大电池的密度泛函分子动力学(4)使用Kubo公式估计本征和掺杂系统的交流和直流电导率，并与实验进行比较。预计这些计算还将导致使用局部基方法的计算算法的进步，即那些专门为半导体和绝缘体设计的方法。这笔拨款是为了支持对非晶硅及其相关材料的电子性质的研究。这项研究使用最先进的技术对电子的能量和电阻进行复杂的微观计算。后者可以针对外加的直流场和外加的交流场来计算。该项目还包括温度影响。这个项目的好处是详细了解用于各种设备的掺杂和无序半导体的微观性质，以及对改进这些计算的算法的可能方法进行一些洞察。***

9618789 Drabold This grant is to support research on the electronic properties of amorphous silicon and related materials. Using well proven electronic structure techniques, supplemented by the thermal molecular dynamics simulations, the plans are to study: (1) the microscopic structure of midgap as well as band-tail states and the effect of phonons, (2) the nature of electron localization in a three dimension model containing several thousand atoms, (3) the effects of doping of Boron and Phosphorus in hydrogenated amorphous silicon, using density functional molecular dynamics on large cells (4) the AC and also estimates of DC conductivity for intrinsic and doped systems, using Kubo formula, followed by comparisons to experiments. These calculations are also expected to lead to advancements in computational algorithms using local basis approaches, i.e. those designed specifically for semiconductors and insulators. %%% This grant, to a young PI, is to support research on the electronic properties of amorphous silicon and related materials. The research uses state of the art techniques to conduct complex, microscopic calculations for the energies of electrons and also the resistance. The latter can be calculated for both an applied DC field and an applied AC field. The project also includes temperature effects. The benefits of this project are to a detailed understanding of the microscopic properties of doped and disordered semiconductors, used in a multitude of devices, as well as to some insight in to possible ways to improve the algorithms for these calculations. ***