Electronic and optical properties of anion-doped c-ZrO2 from first-principles calculations
来源期刊：中南大学学报(英文版)2014年第7期
论文作者：DING Jia-feng(丁家峰) LI Xin-mei(李新梅) CUI Li-ling(崔丽玲) CAO Can(曹粲) WANG Hui-hai(王会海) CAO Jian(曹建)
文章页码：2584 - 2589
Key words：anion-doping; first-principles calculations; electronic properties; optical properties
Abstract: Using the first-principles calculations based on density functional theory (DFT), the structure stability, electronic and some optical properties of C and N doped cubic ZrO2 (c-ZrO2) in 24-atom systems were investigated. It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions. The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV, respectively, which are lower than that of the pure ZrO2 (3.349 eV). And optical properties results depict that anion doping, especially C adding, can enhance the static dielectric function, visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.
DING Jia-feng(丁家峰), LI Xin-mei(李新梅), CUI Li-ling(崔丽玲), CAO Can(曹粲), WANG Hui-hai(王会海), CAO Jian(曹建)
(School of Physics and Electronics, Central South University, Changsha 410083, China)
Abstract:Using the first-principles calculations based on density functional theory (DFT), the structure stability, electronic and some optical properties of C and N doped cubic ZrO2 (c-ZrO2) in 24-atom systems were investigated. It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions. The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV, respectively, which are lower than that of the pure ZrO2 (3.349 eV). And optical properties results depict that anion doping, especially C adding, can enhance the static dielectric function, visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.
Key words:anion-doping; first-principles calculations; electronic properties; optical properties
