Cadmium and lithium doping in silver orthophosphate: An ab initio study

Using hybrid functional calculations, we investigate the effects of defects and defect complexes related with Cd, Li, and N impurities on the atomic and electronic properties of Ag3PO4. It was found that substitutional Cd on Ag lattice site (CdAg) contributes to the n-type conductivity of Ag3PO4. Fo...

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Main Authors:	Huang, Yang, Liu, Ming-Yang, Ma, Tai, Lou, Zhong-Ping, Cao, Chao, He, Yao
Format:	Online
Language:	English
Published:	Nature Publishing Group 2016
Online Access:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5006170/

id	pubmed-5006170
recordtype	oai_dc
spelling	pubmed-50061702016-09-07 Cadmium and lithium doping in silver orthophosphate: An ab initio study Huang, Yang Liu, Ming-Yang Ma, Tai Lou, Zhong-Ping Cao, Chao He, Yao Article Using hybrid functional calculations, we investigate the effects of defects and defect complexes related with Cd, Li, and N impurities on the atomic and electronic properties of Ag3PO4. It was found that substitutional Cd on Ag lattice site (CdAg) contributes to the n-type conductivity of Ag3PO4. For substitutional Cd on P (or O) lattice site (CdP) (or CdO), it is not expected that Cd will incorporate into the P (or O) site due to the strong covalent interactions in the PO4 structural units. The interstitial Cd (Cdi) acts as a shallow donor, but its formation energy is relatively high compared with that of CdAg. For the (CdAg-2NO) complex, the formation of this inactive complex generates a fully occupied impurity band just above the valence band maximum of Ag3PO4, which significantly reduces the acceptor transition energy level. But the formation energy of the (CdAg-2NO) complex is even higher than that of the corresponding single point defect NO. Unlike LiP and LiO which has relatively high formation energy, interstitial Li (Lii or Lii(s)) with an appreciable solubility is likely to be the n-type dopant under O-poor condition. Nature Publishing Group 2016-08-31 /pmc/articles/PMC5006170/ /pubmed/27576491 http://dx.doi.org/10.1038/srep32574 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
repository_type	Open Access Journal
institution_category	Foreign Institution
institution	US National Center for Biotechnology Information
building	NCBI PubMed
collection	Online Access
language	English
format	Online
author	Huang, Yang Liu, Ming-Yang Ma, Tai Lou, Zhong-Ping Cao, Chao He, Yao
spellingShingle	Huang, Yang Liu, Ming-Yang Ma, Tai Lou, Zhong-Ping Cao, Chao He, Yao Cadmium and lithium doping in silver orthophosphate: An ab initio study
author_facet	Huang, Yang Liu, Ming-Yang Ma, Tai Lou, Zhong-Ping Cao, Chao He, Yao
author_sort	Huang, Yang
title	Cadmium and lithium doping in silver orthophosphate: An ab initio study
title_short	Cadmium and lithium doping in silver orthophosphate: An ab initio study
title_full	Cadmium and lithium doping in silver orthophosphate: An ab initio study
title_fullStr	Cadmium and lithium doping in silver orthophosphate: An ab initio study
title_full_unstemmed	Cadmium and lithium doping in silver orthophosphate: An ab initio study
title_sort	cadmium and lithium doping in silver orthophosphate: an ab initio study
description	Using hybrid functional calculations, we investigate the effects of defects and defect complexes related with Cd, Li, and N impurities on the atomic and electronic properties of Ag3PO4. It was found that substitutional Cd on Ag lattice site (CdAg) contributes to the n-type conductivity of Ag3PO4. For substitutional Cd on P (or O) lattice site (CdP) (or CdO), it is not expected that Cd will incorporate into the P (or O) site due to the strong covalent interactions in the PO4 structural units. The interstitial Cd (Cdi) acts as a shallow donor, but its formation energy is relatively high compared with that of CdAg. For the (CdAg-2NO) complex, the formation of this inactive complex generates a fully occupied impurity band just above the valence band maximum of Ag3PO4, which significantly reduces the acceptor transition energy level. But the formation energy of the (CdAg-2NO) complex is even higher than that of the corresponding single point defect NO. Unlike LiP and LiO which has relatively high formation energy, interstitial Li (Lii or Lii(s)) with an appreciable solubility is likely to be the n-type dopant under O-poor condition.
publisher	Nature Publishing Group
publishDate	2016
url	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5006170/
_version_	1613639907506388992

Cadmium and lithium doping in silver orthophosphate: An ab initio study

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