Enhanced optical absorption via cation doping hybrid lead iodine perovskites

Abstract The suitable band structure is vital for perovskite solar cells, which greatly affect the high photoelectric conversion efficiency. Cation substitution is an effective approach to tune the electric structure, carrier concentration, and optical absorption of hybrid lead iodine perovskites. I...

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Autores principales:	Zhen-Kun Tang, Zhi-Feng Xu, Deng-Yu Zhang, Shu-Xian Hu, Woon-Ming Lau, Li-Min Liu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/18e625b883654d1f8bdf19c52b15d4f4
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spelling	oai:doaj.org-article:18e625b883654d1f8bdf19c52b15d4f42021-12-02T16:08:12ZEnhanced optical absorption via cation doping hybrid lead iodine perovskites10.1038/s41598-017-08215-32045-2322https://doaj.org/article/18e625b883654d1f8bdf19c52b15d4f42017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-08215-3https://doaj.org/toc/2045-2322Abstract The suitable band structure is vital for perovskite solar cells, which greatly affect the high photoelectric conversion efficiency. Cation substitution is an effective approach to tune the electric structure, carrier concentration, and optical absorption of hybrid lead iodine perovskites. In this work, the electronic structures and optical properties of cation (Bi, Sn, and TI) doped tetragonal formamidinium lead iodine CH(NH2)2PbI3 (FAPbI3) are studied by first-principles calculations. For comparison, the cation-doped tetragonal methylammonium lead iodine CH3NH3PbI3 (MAPbI3) are also considered. The calculated formation energies reveal that the Sn atom is easier to dope in the tetragonal MAPbI3/FAPbI3 structure due to the small formation energy of about 0.3 eV. Besides, the band gap of Sn-doped MAPbI3/FAPbI3 is 1.30/1.40 eV, which is considerably smaller than the un-doped tetragonal MAPbI3/FAPbI3. More importantly, compare with the un-doped tetragonal MAPbI3/FAPbI3, the Sn-doped MAPbI3 and FAPbI3 have the larger optical absorption coefficient and theoretical maximum efficiency, especially for Sn-doped FAPbI3. The lower formation energy, suitable band gap and outstanding optical absorption of the Sn-doped FAPbI3 make it promising candidates for high-efficient perovskite cells.Zhen-Kun TangZhi-Feng XuDeng-Yu ZhangShu-Xian HuWoon-Ming LauLi-Min LiuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Zhen-Kun Tang Zhi-Feng Xu Deng-Yu Zhang Shu-Xian Hu Woon-Ming Lau Li-Min Liu Enhanced optical absorption via cation doping hybrid lead iodine perovskites
description	Abstract The suitable band structure is vital for perovskite solar cells, which greatly affect the high photoelectric conversion efficiency. Cation substitution is an effective approach to tune the electric structure, carrier concentration, and optical absorption of hybrid lead iodine perovskites. In this work, the electronic structures and optical properties of cation (Bi, Sn, and TI) doped tetragonal formamidinium lead iodine CH(NH2)2PbI3 (FAPbI3) are studied by first-principles calculations. For comparison, the cation-doped tetragonal methylammonium lead iodine CH3NH3PbI3 (MAPbI3) are also considered. The calculated formation energies reveal that the Sn atom is easier to dope in the tetragonal MAPbI3/FAPbI3 structure due to the small formation energy of about 0.3 eV. Besides, the band gap of Sn-doped MAPbI3/FAPbI3 is 1.30/1.40 eV, which is considerably smaller than the un-doped tetragonal MAPbI3/FAPbI3. More importantly, compare with the un-doped tetragonal MAPbI3/FAPbI3, the Sn-doped MAPbI3 and FAPbI3 have the larger optical absorption coefficient and theoretical maximum efficiency, especially for Sn-doped FAPbI3. The lower formation energy, suitable band gap and outstanding optical absorption of the Sn-doped FAPbI3 make it promising candidates for high-efficient perovskite cells.
format	article
author	Zhen-Kun Tang Zhi-Feng Xu Deng-Yu Zhang Shu-Xian Hu Woon-Ming Lau Li-Min Liu
author_facet	Zhen-Kun Tang Zhi-Feng Xu Deng-Yu Zhang Shu-Xian Hu Woon-Ming Lau Li-Min Liu
author_sort	Zhen-Kun Tang
title	Enhanced optical absorption via cation doping hybrid lead iodine perovskites
title_short	Enhanced optical absorption via cation doping hybrid lead iodine perovskites
title_full	Enhanced optical absorption via cation doping hybrid lead iodine perovskites
title_fullStr	Enhanced optical absorption via cation doping hybrid lead iodine perovskites
title_full_unstemmed	Enhanced optical absorption via cation doping hybrid lead iodine perovskites
title_sort	enhanced optical absorption via cation doping hybrid lead iodine perovskites
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/18e625b883654d1f8bdf19c52b15d4f4
work_keys_str_mv	AT zhenkuntang enhancedopticalabsorptionviacationdopinghybridleadiodineperovskites AT zhifengxu enhancedopticalabsorptionviacationdopinghybridleadiodineperovskites AT dengyuzhang enhancedopticalabsorptionviacationdopinghybridleadiodineperovskites AT shuxianhu enhancedopticalabsorptionviacationdopinghybridleadiodineperovskites AT woonminglau enhancedopticalabsorptionviacationdopinghybridleadiodineperovskites AT liminliu enhancedopticalabsorptionviacationdopinghybridleadiodineperovskites
_version_	1718384579631382528

Enhanced optical absorption via cation doping hybrid lead iodine perovskites

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