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

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 lim...

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Detalles Bibliográficos
Autores principales: Jin, Mingge, Li, Zhibing, Huang, Feng, Xia, Yu, Ji, Xu, Wang, Weiliang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9085499/
https://www.ncbi.nlm.nih.gov/pubmed/35548733
http://dx.doi.org/10.1039/c8ra04811h
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author Jin, Mingge
Li, Zhibing
Huang, Feng
Xia, Yu
Ji, Xu
Wang, Weiliang
author_facet Jin, Mingge
Li, Zhibing
Huang, Feng
Xia, Yu
Ji, Xu
Wang, Weiliang
author_sort Jin, Mingge
collection PubMed
description 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.
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spelling pubmed-90854992022-05-10 Critical conditions for the formation of p-type ZnO with Li doping Jin, Mingge Li, Zhibing Huang, Feng Xia, Yu Ji, Xu Wang, Weiliang RSC Adv Chemistry 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. The Royal Society of Chemistry 2018-09-03 /pmc/articles/PMC9085499/ /pubmed/35548733 http://dx.doi.org/10.1039/c8ra04811h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Jin, Mingge
Li, Zhibing
Huang, Feng
Xia, Yu
Ji, Xu
Wang, Weiliang
Critical conditions for the formation of p-type ZnO with Li doping
title Critical conditions for the formation of p-type ZnO with Li doping
title_full Critical conditions for the formation of p-type ZnO with Li doping
title_fullStr Critical conditions for the formation of p-type ZnO with Li doping
title_full_unstemmed Critical conditions for the formation of p-type ZnO with Li doping
title_short Critical conditions for the formation of p-type ZnO with Li doping
title_sort critical conditions for the formation of p-type zno with li doping
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9085499/
https://www.ncbi.nlm.nih.gov/pubmed/35548733
http://dx.doi.org/10.1039/c8ra04811h
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AT xiayu criticalconditionsfortheformationofptypeznowithlidoping
AT jixu criticalconditionsfortheformationofptypeznowithlidoping
AT wangweiliang criticalconditionsfortheformationofptypeznowithlidoping

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