A new perspective for evaluating the photoelectric performance of organic-inorganic hybrid perovskites based on the DFT calculations of excited states.
作者： Xunlei Ding , Zhengyang Gao , Jianxi Yao , Weijie Yang , Wei Li
DOI: 10.1039/D1CP01000J
关键词:
摘要: … which is ABX 3 , where A is an organic cation, B is a metal cation, … on time-dependent density functional theory (TD-DFT), the … and analyzed 99 different perovskite cluster configurations, …
rsc.org
sci-hub.st 参考文章(66)
Luis G. Gerling, Somnath Mahato, Anna Morales-Vilches, Gerard Masmitja, Pablo Ortega, Cristobal Voz, Ramon Alcubilla, Joaquim Puigdollers, Transition metal oxides as hole-selective contacts in silicon heterojunctions solar cells Solar Energy Materials and Solar Cells. ,vol. 145, pp. 109- 115 ,(2016) , 10.1016/J.SOLMAT.2015.08.028
Oleg A. Vydrov, Gustavo E. Scuseria, Assessment of a long-range corrected hybrid functional. Journal of Chemical Physics. ,vol. 125, pp. 234109- 234109 ,(2006) , 10.1063/1.2409292
Christof Hättig, Florian Weigend, CC2 excitation energy calculations on large molecules using the resolution of the identity approximation Journal of Chemical Physics. ,vol. 113, pp. 5154- 5161 ,(2000) , 10.1063/1.1290013
Simon A T Redfern, High-temperature structural phase transitions in perovskite Journal of Physics: Condensed Matter. ,vol. 8, pp. 8267- 8275 ,(1996) , 10.1088/0953-8984/8/43/019
J. L. Whitten, Coulombic potential energy integrals and approximations The Journal of Chemical Physics. ,vol. 58, pp. 4496- 4501 ,(1973) , 10.1063/1.1679012
Florian Weigend, Reinhart Ahlrichs, Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Physical Chemistry Chemical Physics. ,vol. 7, pp. 3297- 3305 ,(2005) , 10.1039/B508541A
Jeffrey A. Christians, Pierre A. Miranda Herrera, Prashant V. Kamat, Transformation of the Excited State and Photovoltaic Efficiency of CH3NH3PbI3 Perovskite upon Controlled Exposure to Humidified Air Journal of the American Chemical Society. ,vol. 137, pp. 1530- 1538 ,(2015) , 10.1021/JA511132A
Jeng-Da Chai, Martin Head-Gordon, Systematic optimization of long-range corrected hybrid density functionals. Journal of Chemical Physics. ,vol. 128, pp. 084106- 084106 ,(2008) , 10.1063/1.2834918
Carlo Adamo, Vincenzo Barone, Toward reliable density functional methods without adjustable parameters: The PBE0 model Journal of Chemical Physics. ,vol. 110, pp. 6158- 6170 ,(1999) , 10.1063/1.478522
Fabian C. Hanusch, Erwin Wiesenmayer, Eric Mankel, Andreas Binek, Philipp Angloher, Christina Fraunhofer, Nadja Giesbrecht, Johann M. Feckl, Wolfram Jaegermann, Dirk Johrendt, Thomas Bein, Pablo Docampo, Efficient Planar Heterojunction Perovskite Solar Cells Based on Formamidinium Lead Bromide Journal of Physical Chemistry Letters. ,vol. 5, pp. 2791- 2795 ,(2014) , 10.1021/JZ501237M