Critical conditions for the formation of p-type ZnO with Li doping

Mingge Jin; Zhibing Li; Feng Huang; Yu Xia; Xu Ji; Weiliang Wang

doi:10.1039/c8ra04811h

Critical conditions for the formation of p-type ZnO with Li doping

RSC Adv. 2018 Sep 3;8(54):30868-30874. doi: 10.1039/c8ra04811h. eCollection 2018 Aug 30.

Authors

Mingge Jin^{1

2}, Zhibing Li¹, Feng Huang², Yu Xia¹, Xu Ji², Weiliang Wang¹

Affiliations

¹ State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Guangdong Province Key Laboratory of Display Material and Technology, Sun Yat-sen University Guangzhou 510275 People's Republic of China wangwl2@mail.sysu.edu.cn.
² State Key Laboratory of Optoelectronic Materials and Technologies, School of Materials, Sun Yat-sen University Guangzhou 510275 People's Republic of China.

Abstract

The stability of Li dopants in ZnO is studied via first-principles calculations with electric dipole correction. The formation energies of substitutional Li (Li_Zn), interstitial Li (Li_i) and the Li_Zn + Li_i complex are calculated in large supercells and the results are extrapolated to the limit of an infinite-sized supercell. The stabilities of 2Li_Zn and the Li_Zn + Li_i complex are found to depend on the temperature and absolute oxygen partial pressure. At normal experimental temperature (900 K), an extremely high absolute oxygen partial pressure (194 bar) is needed to break the coupling between Li_Zn and Li_i and thus form p-type ZnO. The reaction barrier and the absorbance spectra are also discussed.