两种直接带隙型Cu基p型透明导电材料的理论设计与性能优化

项目名称： 两种直接带隙型Cu基p型透明导电材料的理论设计与性能优化

项目编号： No.61204104

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 信息四处

项目作者： 黄丹

作者单位： 湖南文理学院

项目金额： 24万元

中文摘要： CuAlS2和γ-CuI是近年来两种广受关注的直接带隙型p型透明导电材料。本项目欲利用第一性原理计算并结合其它相关计算软件，对这两种材料的电子结构、本征缺陷及外界杂质掺入进行具体的理论研究，旨在从空穴浓度和迁移率两方面提升它们的p型导电性，找出最有利的p型导电缺陷，并建立缺陷与空穴浓度、迁移率之间的微观联系。进一步考虑利用n型、p型共掺杂在价带顶形成杂质带的方法，降低p型缺陷的过渡能级，为提高CuAlS2及γ-CuI的空穴浓度提供共掺杂实验优化方案。同时，横向与其他p型或n型透明导电材料的电子结构进行比较，找出相关的物理规律，为获得浅的p型缺陷以及优良的母体材料提供标准。

中文关键词： p 型透明导电材料；缺陷；第一性原理计算；电子结构；

英文摘要： CuAlS2 and γ-CuI are two kinds of good candidates with direct band gap for p-type Transparent conductive materials(TCMs), which have been paid much attention by material scientists in recent years. This proposal focuses on the electronic structure, intrinsic and extrinsic defects in this two kinds of p-type TCMs by using the first-principles calculation combining with other calculating methods. Our purpose is increasing the p-type conductivity from hole concentration and mobility to make them close to even reach to the application requirements. We try to find out the best p-type defects and establish the microscopic relationship between defects and hole concentration/mobility. Then, considering the impurity band method by codoping n-type and p-type impurity, we attempt to decrease the transition level of the p-type defect and give some codoping suggestion to the experiment. At the same time, we compare their electronic structures with other p-type and n-type TCMs and find out some microscopic clues, which could supply the physics criterion for shallow p-type defect and excellent candidate for p-type TCMs.

英文关键词： p-type transparent conductive materials；defect；first-principles calculation；electronic structure；