Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH3NH3GeI3 for Photovoltaic Applications
作者： Deivasigamani Umadevi , Graeme W. Watson
关键词: Charge carrier 、 Density functional theory 、 Germanium 、 Silicon 、 Germanium iodide 、 Molecular physics 、 Quasiparticle 、 Perovskite (structure) 、 Density of states 、 Materials science
摘要: Lead-free organic-inorganic halide perovskites have gained much attention as nontoxic alternatives to CH3NH3PbI3 in next-generation solar cells. In this study, we examined the geometric and electronic properties of methylammonium germanium iodide CH3NH3GeI3 using density functional theory. Identifying a suitable accurately model is crucial allow theoretical investigation for tuning optoelectronic properties. The performance various functionals (PBE, PBE+D3, PBEsol, PBEsol+D3, HSE06, HSE06+D3) has been evaluated modelling structure calculation was further refined by quasiparticle GW method on optimized geometries, that an excellent agreement with experiment. We report from our calculations characteristic states resembles effective masses charge carriers are comparable well silicon used commercially available
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sci-hub.se 参考文章(98)
Christopher Eames, Jarvist M Frost, Piers RF Barnes, Brian C O’regan, Aron Walsh, M Saiful Islam, None, Ionic transport in hybrid lead iodide perovskite solar cells Nature Communications. ,vol. 6, pp. 7497- 7497 ,(2015) , 10.1038/NCOMMS8497
W. S. Yang, J. H. Noh, N. J. Jeon, Y. C. Kim, S. Ryu, J. Seo, S. I. Seok, High-performance photovoltaic perovskite layers fabricated through intramolecular exchange Science. ,vol. 348, pp. 1234- 1237 ,(2015) , 10.1126/SCIENCE.AAA9272
Thirumal Krishnamoorthy, Hong Ding, Chen Yan, Wei Lin Leong, Tom Baikie, Ziyi Zhang, Matthew Sherburne, Shuzhou Li, Mark Asta, Nripan Mathews, Subodh G. Mhaisalkar, Lead-free germanium iodide perovskite materials for photovoltaic applications Journal of Materials Chemistry. ,vol. 3, pp. 23829- 23832 ,(2015) , 10.1039/C5TA05741H
Aoife B. Kehoe, Douglas J. Temple, Graeme W. Watson, David O. Scanlon, Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory Physical Chemistry Chemical Physics. ,vol. 15, pp. 15477- 15484 ,(2013) , 10.1039/C3CP52482E
Kenichiro Tanaka, Takayuki Takahashi, Takuma Ban, Takashi Kondo, Kazuhito Uchida, Noboru Miura, Comparative study on the excitons in lead-halide-based perovskite-type crystals CH3NH3PbBr3 CH3NH3PbI3 Solid State Communications. ,vol. 127, pp. 619- 623 ,(2003) , 10.1016/S0038-1098(03)00566-0
Jarvist M Frost, Keith T Butler, Aron Walsh, None, Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells APL Materials. ,vol. 2, pp. 081506- ,(2014) , 10.1063/1.4890246
Xiliang Nie, Su-Huai Wei, S. B. Zhang, Bipolar doping and band-gap anomalies in delafossite transparent conductive oxides. Physical Review Letters. ,vol. 88, pp. 066405- ,(2002) , 10.1103/PHYSREVLETT.88.066405
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Kate G. Godinho, John J. Carey, Benjamin J. Morgan, David O. Scanlon, Graeme W. Watson, Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles J. Mater. Chem.. ,vol. 20, pp. 1086- 1096 ,(2010) , 10.1039/B921061J
Jacky Even, Laurent Pedesseau, Jean-Marc Jancu, Claudine Katan, Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications Journal of Physical Chemistry Letters. ,vol. 4, pp. 2999- 3005 ,(2013) , 10.1021/JZ401532Q