Electron States and Transport in Amorphous Semiconductors

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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. ***