Theory of Tetrahedral Amorphous Carbon

9322412 Drabold这是一个新的奖项，用于研究四面体无定形碳的计算密集型理论研究。 最近证明，无定形碳的四重配位形式，即四面体无定形碳，是一种半导体;可以掺杂正电和负电;显示出光电导性，并已用于制造简单的器件。 将进行一项理论研究计划，以确定这种材料的性能。 该研究将使用第一原理方法对原子尺度结构和电学性质进行详细研究。 在非晶网络中的缺陷将被识别和载流子输运的影响将被检查。 几种杂质的性质，但特别是表现出的浅施主，将进行探讨。 将对氢对材料性能的影响进行有限的研究。 材料的表面结构将被确定，以产生表面结构模型，这将是有用的未来原子或蒙特卡罗生长研究。 还将研究材料的振动特性和稳定性。 一个互补的努力将针对提高效率的现有计算技术的第一原理模拟四面体无定形碳和其他化学键合材料。 这是一个计算机研究项目，研究碳的无定形形式的性质。 这种材料已被证明具有许多有趣的特性，可能对微电子学产生重大影响-其中最重要的是它是一种半导体。 因此，该材料似乎具有金刚石的许多理想的电子特性。 这项研究将提供这种新材料的第一个全面的理论研究之一。 ***

9322412 Drabold This is a new award for computationally-intensive theoretical research to study tetrahedral amorphous carbon. It has recently been demonstrated that a fourfold-coordinated form of amorphous carbon, tetrahedral amorphous carbon, is a semiconductor; can be doped both positive and negative; shows photoconductivity and has been employed to make simple devices. A theoretical research program will be undertaken to determine the properties of this material. The research will provide detailed studies of the atomic scale structure and electrical properties using first principles methods. Defects in the amorphous network will be identified and their effects on carrier transport will be examined. The properties of several impurities, but especially the demonstrated shallow donors, will be explored. A limited study of the effects of hydrogen on material properties will be performed. The surface structure of the material will be determined with a view to producing surface structural models that will be useful to future atomistic or Monte Carlo growth studies. The vibrational properties and stability of the material will also be investigated. A complementary effort will be directed toward improvement of the efficiency of existing computational techniques for first principles simulations of tetrahedral amorphous carbon and other chemically bonded materials. %%% This is a compuational research project to study the properties of an amorphous form of carbon. This material has been shown to have many interesting properties which may have significant impact on microelectronics - not the least of which is that it is a semiconductor. Thus, the material seems to have many of the desirable electronic properties of diamond. The research will provide one of the first comprehensive theoretical studies of this new material. ***