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锂掺杂形成p型ZnO的关键条件。

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

作者信息

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

机构信息

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

State Key Laboratory of Optoelectronic Materials and Technologies, School of Materials, Sun Yat-sen University Guangzhou 510275 People's Republic of China.

出版信息

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

DOI:10.1039/c8ra04811h
PMID:35548733
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9085499/
Abstract

The stability of Li dopants in ZnO is studied first-principles calculations with electric dipole correction. The formation energies of substitutional Li (Li), interstitial Li (Li) and the Li + Li complex are calculated in large supercells and the results are extrapolated to the limit of an infinite-sized supercell. The stabilities of 2Li and the Li + Li 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 and Li and thus form p-type ZnO. The reaction barrier and the absorbance spectra are also discussed.

摘要

利用含电偶极校正的第一性原理计算研究了Li掺杂剂在ZnO中的稳定性。在大超胞中计算了替代Li（Li）、间隙Li（Li）和Li+Li复合体的形成能，并将结果外推到无限大超胞的极限情况。发现2Li和Li+Li复合体的稳定性取决于温度和绝对氧分压。在正常实验温度（900K）下，需要极高的绝对氧分压（194巴）来打破Li与Li之间的耦合，从而形成p型ZnO。还讨论了反应势垒和吸收光谱。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/470d74622811/c8ra04811h-f7.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/8a5cb9428137/c8ra04811h-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/6a6b869e1daa/c8ra04811h-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/b9c3e0b3721f/c8ra04811h-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/470d74622811/c8ra04811h-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/7f529bdf2d5b/c8ra04811h-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/5ed3a525073f/c8ra04811h-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/96c464ea41f8/c8ra04811h-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/8a5cb9428137/c8ra04811h-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/6a6b869e1daa/c8ra04811h-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/b9c3e0b3721f/c8ra04811h-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b3e/9085499/470d74622811/c8ra04811h-f7.jpg

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