Shallow Acceptor State in Mg-Doped CuAlO2and Its Effect on Electrical and Optical Properties: An Experimental and First-Principles Study.
Shallow acceptor states in Mg-doped CuAlO2and their effect on structural, electrical, and optical properties are investigated by combining first-principles calculations and experiments. First-principles calculations demonstrate that Mg substituting at the Al site in CuAlO2plays the role of shallow acceptor and has a low formation energy, suggesting that Mg doping can increase hole concentration and improve the conductivity of CuAlO2. Hall effect measurements indicate that the hole concentration of the Mg-doped CuAlO2thin film is 2 orders of magnitude higher than that of undoped CuAlO2. The best room temperature conductivity of 8.0 × 10-2S/cm is obtained. A band gap widening is observed in the optical absorption spectra of Mg-doped CuAlO2, which is well supported by the results from first-principles electronic structure calculations.
Ruijian
R
Liu
Yongfeng
http://orcid.org/0000-0002-9725-0692
Y
Li
Bin
B
Yao
Zhanhui
Z
Ding
Yuhong
Y
Jiang
Lei
L
Meng
School of Materials Science and Engineering, Changchun University of Science and Technology , Changchun 130022, China.
Rui
R
Deng
State Key Lab of Excited State Processes, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences , Changchun 130033, China.
Ligong
L
Zhang
State Key Lab of Excited State Processes, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences , Changchun 130033, China.
Zhenzhong
Z
Zhang
State Key Lab of Excited State Processes, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences , Changchun 130033, China.
Haifeng
H
Zhao
State Key Lab of Excited State Processes, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences , Changchun 130033, China.
Lei
L
Liu
CuAlO2; Mg doping; electrical property; first-principles calculation; optical property; photoluminescence