Defect calculations with quasiparticle correction: A revisited study of iodine defects in CH3NH3PbI3
Ling Li(李玲)1 and Wan-Jian Yin(尹万健)1,2,3,†
1 College of Energy, Soochow Institute for Energy and Materials Innovations(SIEMIS), and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, Soochow University, Suzhou 215006, China; 2 Light Industry Institute of Electrochemical Power Sources, Soochow University, Suzhou 215006, China; 3 Key Laboratory of Advanced Optical Manufacturing Technologies of Jiangsu Province&Key Laboratory of Modern Optical Technologies of the Education Ministry of China, Soochow University, Suzhou 215006, China
Abstract Defect levels in semiconductor band gaps play a crucial role in functionalized semiconductors for practical applications in optoelectronics; however, first-principle defect calculations based on exchange-correlation functionals, such as local density approximation, grand gradient approximation (GGA), and hybrid functionals, either underestimate band gaps or misplace defect levels. In this study, we revisited iodine defects in CH3NH3PbI3 by combining the accuracy of total energy calculations of GGA and single-electron level calculation of the GW method. The combined approach predicted neutral Im i to be unstable and the transition level of Im i(+1/-1) to be close to the valence band maximum. Therefore, Im i may not be as detrimental as previously reported. Moreover, Vm I may be unstable in the -1 charged state but could still be detrimental owing to the deep transition level of Vm I(+1/0). These results could facilitate the further understanding of the intrinsic point defect and defect passivation observed in CH3NH3PbI3.
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11974257), the Distinguished Young Talent Funding of Jiangsu Province, China (Grant No. BK20200003), the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD). DFT calculations were carried out at the National Supercomputer Center in Tianjin [TianHe-1(A)].
Ling Li(李玲) and Wan-Jian Yin(尹万健) Defect calculations with quasiparticle correction: A revisited study of iodine defects in CH3NH3PbI3 2022 Chin. Phys. B 31 017103
[1] Buin A, Comin R, Xu J, Ip A H and Sargent E H 2015 Chem. Mater.27 4405 [2] Freysoldt C, Grabowski B, Hickel T, Neugebauer J, Kresse G, Janotti A and Van De Walle C G 2014 Rev. Mod. Phys.86 253 [3] Kang J and Wang L W 2017 J. Phys. Chem. Lett.8 489 [4] Komsa H P, Broqvist P and Pasquarello A 2010 Phys. Rev. B81 205118 [5] Oba F, Togo A, Tanaka I, Paier J and Kresse G 2008 Phys. Rev. B77 245202 [6] Hashibon A and Elsässer C 2011 Phys. Rev. B84 144117 [7] Stampfl C, Van de Walle C, Vogel D, Krüger P and Pollmann J 2000 Phys. Rev. B61 R7846 [8] Sun J, Remsing R C, Zhang Y, Sun Z, Ruzsinszky A, Peng H, Yang Z, Paul A, Waghmare U, Wu X, Klein M L and Perdew J P 2016 Nat. Chem.8 831 [9] Yin W J J, Shi T and Yan Y 2014 Appl. Phys. Lett.104 063903 [10] Wang J, Li W and Yin W 2020 Adv. Mater.32 1906115 [11] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett.77 3865 [12] Hua X, Chen X and Goddard W A 1997 Phys. Rev. B55 16103 [13] Jain A, Hautier G, Ong S P, Moore C J, Fischer C C, Persson K A and Ceder G 2011 Phys. Rev. B84 045115 [14] Kresse G and Furthmüller J 1996 Phys. Rev. B54 11169 [15] Lany S and Zunger A 2008 Phys. Rev. B78 235104 [16] Du M H 2014 J. Mater. Chem. A2 9091 [17] Kümmel S and Kronik L 2008 Rev. Mod. Phys.80 3 [18] Schonhammer K and Gunnarsson O 1987 J. Phys. C: Solid State Phys.20 3675 [19] Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys.118 8207 [20] Paier J, Marsman M and Kresse G 2007 J. Chem. Phys.127 024103 [21] Chen W and Pasquarello A 2015 J. Phys.: Condens. Matter27 133202 [22] Aryasetiawan F and Gunnarsson O 1998 Rep. Prog. Phys.61 237 [23] Yan Y and Wei S H 2008 Phys. Status Solidi Basic Res.245 641 [24] Holm B 1999 Phys. Rev. Lett.83 788 [25] Rinke P, Janotti A, Scheffler M and Van de Walle C G 2009 Phys. Rev. Lett.102 026402 [26] Ball J M and Petrozza A 2016 Nat. Energy1 16149 [27] Meggiolaro D, Motti S G, Mosconi E, Barker A J, Ball J, Andrea Riccardo Perini C, Deschler F, Petrozza A and De Angelis F 2018 Energy Environ. Sci.11 702 [28] Du M H 2015 J. Phys. Chem. Lett.6 1461 [29] Zhang X, Turiansky M E, Shen J X and Van De Walle C G 2020 Phys. Rev. B101 140101 [30] Agiorgousis M L, Sun Y Y Y, Zeng H and Zhang S 2014 J. Am. Chem. Soc.136 14570 [31] Buin A, Pietsch P, Xu J, Voznyy O, Ip A H, Comin R and Sargent E H 2014 Nano Lett.14 6281 [32] Keeble D J, Wiktor J, Pathak S K, Phillips L J, Dickmann M, Durose K, Snaith H J and Egger W 2021 Nat. Commun.12 5566 [33] Even J, Pedesseau L, Jancu J M and Katan C 2013 J. Phys. Chem. Lett.4 2999 [34] Leguy A M A, Azarhoosh P, Alonso M I, Campoy-Quiles M, Weber O J, Yao J, Bryant D, Weller M T, Nelson J, Walsh A, Van Schilfgaarde M and Barnes P R F 2016 Nanoscale8 6317 [35] Berding M A 1999 Phys. Rev. B60 8943 [36] Mattila T and Nieminen R 1996 Phys. Rev. B54 16676 [37] Ambrosio F, Mosconi E, Alasmari A A, Alasmary F A S, Meggiolaro D and De Angelis F 2020 Chem. Mater.32 6916 [38] Kye Y H, Yu C J, Jong U G G, Chen Y and Walsh A 2018 J. Phys. Chem. Lett.9 2196
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
