Cu掺杂A-TiO2电子结构和光学性质的第一性原理研究.DOCVIP

Cu掺杂A-TiO2电子结构和光学性质的 第一性原理研究 潘凤春林雪玲高华王旭明赵雪陈焕铭 宁夏大学物理与电子电气工程学院 利用棊于密度泛函理论的第一性原理计算研宄丫 Cu掺杂的A-TiO2的电子结构和 光学性质.结果丧明，p型Cu掺榮会在禁带中引入榮质能级，同时杂质能级的数 H随着掺杂Cu原子的增加而增多.由于杂质能级的出现，掺杂体系的禁带宽度 变宽但有效禁带宽度降低，电子从低能级向高能级跃迁所需的光子能量变小， 掺杂体系吸收谱的吸收峰发生明显的红移.掺杂体系在可见光区（680nm处）出 现新的吸收峰，当Cu原子掺杂摩尔分数为4. 17%时，八-1402对可见光的净吸收 最优，可有效提升A-Ti02光催化剂的性能.可为制备高效的打02半导体光催化材 料研宄提供参考. 关键词： 第一性原理计算;Cu掺杂;T102;电子结构;光学性质; 潘凤春（1980—），男，讲师，研究生，主要从事计算材料科学 研宄，（电子信箱）nxupfc@163.. 林雪玲（1982—），女，副教授，，主要从事计算材料科学研究, （电子信箱）nxulxl@163. . 基金：宁夏自然科学基金资助项FI （NZ17039） The First-Principles Calculations Study on Electronic Structures and Optical Properties of Cu Doped A-Ti02 Pan Fengchun Lin Xueling Gao Hua Wang Xuming Zhao Xue Chen Huanming School of Physics and Electronic-Electrical Engineering, Ningxia University; Abstract： The article calculated and studied different concentrations of Cu-dopccl A-Ti02 electronic structures and optical properties with first principles calculations based on density-functional-theory. The result shows that, p type Cu doping will bring in impurity energy level in forbidden zone, the number of impurity level, meanwhile， will increase as the addition of Cu-doped atom, and the width of forbidden zone of doping system will be broaden as the appearance of impurity level, but the effective forbidden band turns narrow. The energy of electrons required to transition from a low-energy to a high energy level will decrease, the optical absorption spectrum peak of doping system shows distinct red shift, and the doping system shows a new absorption peak at visible region (680 nm) . The Cu-doped A~Ti02 net absorption to visible light turns optimum when the doping density of Cu atom reaches 4. 17%. Stable absorption of visible light can effectively promote the performance of A~Ti02 photocatalyst，and can provide reference for preparation of high-efficiency A-Ti02 semiconductor photocatalysis material research. Keyword： the first-principles calculations; Cu doping; Ti02; electronic structure; optical properties; 人类社会的高速