关键词: 掺杂ZnO;电子结构;电学性质;光学性质

Abstract: In the paper,the stability,electronic structures,electrical and optical properties of p-type zinc oxide (ZnO) and C/F doped or C-F codoped ZnO systems have been studied,based on the density functional theory of the first-principles calculation method.The results show that the formation energy of C-F codoped ZnO systems are smaller than the C doped ZnO systems,so the C-F codoping method can enhance the stability of the materials.The ratio of electrical conductivity are σC-ZnO/σZnO =9.45,σF-ZnO/σZnO =6.78,σC-F-ZnO/σZnO =19.62,which shows that the C-F codoping ZnO systems can enhance the electrical conductivity.Forthermore,the ratio of carrier mobility are μC-ZnO/μZnO =1.67,μF-ZnO/μZnO =2.31,μC-F-ZnO/μZnO =2.50,So the codoping method also can enhance the electrical properties.On the other hand,the transmission index of doped systems are higher than 95; in the visible light range,which shows that C/F doped and C-F codoped ZnO have good optical properties.These calculated results provide theoretical guidance for the experimental prepared pure p-type ZnO with good electrical and optical properties.

Key words: In the paper,the stability,electronic structures,electrical and optical properties of p-type zinc oxide (ZnO) and C/F doped or C-F codoped ZnO systems have been studied,based on the density functional theory of the first-principles calculation method.The results show that the formation energy of C-F codoped ZnO systems are smaller than the C doped ZnO systems,so the C-F codoping method can enhance the stability of the materials.The ratio of electrical conductivity are σC-ZnO/σZnO =9.45,σF-ZnO/σZnO =6.78,σC-F-ZnO/σZnO =19.62,which shows that the C-F codoping ZnO systems can enhance the electrical conductivity.Forthermore,the ratio of carrier mobility are μC-ZnO/μZnO =1.67,μF-ZnO/μZnO =2.31,μC-F-ZnO/μZnO =2.50,So the codoping method also can enhance the electrical properties.On the other hand,the transmission index of doped systems are higher than 95; in the visible light range,which shows that C/F doped and C-F codoped ZnO have good optical properties.These calculated results provide theoretical guidance for the experimental prepared pure p-type ZnO with good electrical and optical properties.