Tuning superior solar cell performance of carrier mobility and absorption in perovskite CH 3 NH 3 GeCl 3 : A density functional calculations

Zhao, Yu‐Qing; Wu, Lijuan; Liu, Biao; Wang, Lingzhi; He, Peng-Bin; Cai, Meng‐Qiu

doi:10.1016/j.jpowsour.2016.02.059

Cited by 52 publications

(40 citation statements)

References 44 publications

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“…These superior photoelectric properties may result from the distorted octahedral SnCl 6 − . The same research group also calculated various properties of MAGeCl 3 [77] . The results revealed that the absorption efficiency of MAGeCl 3 is superior to that of MAPbI 3 in short wavelength region because of the ferroelectricity caused by more serious distortion of octahedral GeCl 6 − .…”

Section: Abx 3 Compoundsmentioning

confidence: 99%

Recent theoretical progress in the development of perovskite photovoltaic materials

Zhou

Jankowska

Dong

et al. 2018

Journal of Energy Chemistry

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a b s t r a c tSince the seminal work by Kojima et al. in 2009, solar cells based on hybrid organic-inorganic perovskites have attracted considerable attention and experienced an exponential growth, with photovoltaic efficiencies as of today reaching above 22%. Despite such an impressive development, some key scientific issues of these materials, including the presence of toxic lead, the poor long-term device stability under heat and humidity conditions, and the anomalous hysteresis of the current-voltage curves shown by various solar cell devices, still remain unsolved and constitute an important focus of experimental and theoretical researchers throughout the world. Density functional theory calculations have been successfully applied to exploring structural and electronic properties of semiconductors, complementing the experimental results in search and discovery of novel functional materials. In this review, we summarize the current progress in perovskite photovoltaic materials from a theoretical perspective. We discuss design of lead-free perovskite materials, humidity-induced degradation mechanisms and possible origins for the observed solar cell hysteresis, and assess future research directions for advanced perovskite solar cells based on computational materials design and theoretical understanding of intrinsic properties.Xin Zhou obtained her Ph.D. in physical chemistry from Jilin University and is currently a professor of chemistry at Dalian University. Her research interests concentrate on theoretical and computational investigation of photocatalytic and photovoltaic materials, and exploration of the relationship between the structure and property of materials, collaborating closely with the experimental works.Joanna Jankowska received her Ph.D. in physical chemistry from the University of Warsaw and is currently a postdoctoral associate at the University of Southern California. Her research focuses on theoretical photochemistry and photophysics, including studies on molecular photoswitches, excited state proton transfer, and charge and energy dynamics in hybrid perovskite materials.

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Section: Abx 3 Compoundsmentioning

confidence: 99%

Recent theoretical progress in the development of perovskite photovoltaic materials

Zhou

Jankowska

Dong

et al. 2018

Journal of Energy Chemistry

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“…As a variation to this method, a vapour-assisted solution process was demonstrated whereby the solution-processed PbI 2 film is annealed onto compact TiO 2 exposed to an MAI vapour; this method was used to fabricate efficient PV devices 20 . However, both the two-step sequential method and the vapour-assisted solution process make it difficult for CH 3 NH 3 I to access and react with the inner PbI 2 layer, which leads to only the surface of the inorganic crystal layer being converted to the perovskite 26 28 . Thus, formation of a uniform, smooth, and continuous perovskite film via solution processes is challenging.…”

mentioning

confidence: 99%

High-performance perovskite CH3NH3PbI3 thin films for solar cells prepared by single-source physical vapour deposition

Fan

Liang

et al. 2016

Sci Rep

139

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In this work, an alternative route to fabricating high-quality CH3NH3PbI3 thin films is proposed. Single-source physical vapour deposition (SSPVD) without a post-heat-treating process was used to prepare CH3NH3PbI3 thin films at room temperature. This new process enabled complete surface coverage and moisture stability in a non-vacuum solution. Moreover, the challenges of simultaneously controlling evaporation processes of the organic and inorganic sources via dual-source vapour evaporation and the heating process required to obtain high crystallization were avoided. Excellent composition with stoichiometry transferred from the powder material, a high level of tetragonal phase-purity, full surface coverage, well-defined grain structure, high crystallization and reproducibility were obtained. A PCE of approximately 10.90% was obtained with a device based on SSPVD CH3NH3PbI3. These initial results suggest that SSPVD is a promising method to significantly optimize perovskite CH3NH3PbI3 solar cell efficiency.

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“…The optical band gaps are calculated to be 2.637 eV for Ag 2 Zr(IO 3 ) 6 and 3.290 eV for LaZr(IO 3 ) 5 F 2 , respectively, narrower than the experimental values of 3.77 eV and 4.13 eV. The inherent lack of derivative discontinuity and the self‐correlation error of electrons leads to the underestimation of band gaps from the standard DFT studies [43] . Therefore, for describing the optical properties accurately, we adopt the scissors of 0.84 and 1.14 for the title compounds so as to match the underestimation between calculated and measured values.…”

Section: Resultsmentioning

confidence: 78%

“…The inherent lack of derivative discontinuity and the self-correlation error of electrons leads to the underestimation of band gaps from the standard DFT studies. [43] Therefore, for describing the optical properties accurately, we adopt the scissors of 0.84 and 1.14 for the title compounds so as to match the underestimation between calculated and measured values. The total and partial density of states (DOS) diagrams clearly show the compositions of the electronic bands, which helps in better understanding the nature of the calculated band structure ( Figure 5 and Figure 6).…”

Section: Theoretical Calculationsmentioning

confidence: 99%

From Ag₂Zr(IO₃)₆ to LaZr(IO₃)₅F₂: A Case of Constructing Wide‐band‐gap Birefringent Materials through Chemical Cosubstitution

Mao

Liu

et al. 2020

Chemistry An Asian Journal

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Two mixed-metal zirconium iodates were prepared and studied as a case of chemical cosubstitution. The structure of Ag 2 Zr(IO 3) 6 (P2 1 /c) features 0D [Zr(IO 3) 6 ] 2À anion group and 1D [Ag(IO 3) 2 ] À anionic chain, with the [Zr(IO 3) 6 ] 2À anion groups interconnected by Ag + ions into 3D network; LaZr(IO 3) 5 F 2 (P2 1 /n) features 0D [Zr(IO 3) 5 F 2 ] 3À anion group and 2D [La(IO 3) 5 ] 2À anionic layer, with the [Zr(IO 3) 5 F 2 ] 3À groups interlinked by La 3 + ions into 3D structure. Notably, LaZr (IO 3) 5 F 2 is the first zirconium iodate fluoride reported. Wide optical band gaps of 3.77 and 4.13 eV are given for Ag 2 Zr (IO 3) 6 and LaZr(IO 3) 5 F 2 , respectively. Theoretical calculations confirmed that the weak d-d transition of Zr 4 + in the band structure leads to a moderate band gap of Ag 2 Zr(IO 3) 6 , and the introduction of F À into the zirconium iodate compound results in a large band gap of LaZr(IO 3) 5 F 2. Both of the compounds are birefringent materials with birefringences of 0.064 @1064 nm and 0.082 @1064 nm, respectively.

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Tuning superior solar cell performance of carrier mobility and absorption in perovskite CH 3 NH 3 GeCl 3 : A density functional calculations

Cited by 52 publications

References 44 publications

Recent theoretical progress in the development of perovskite photovoltaic materials

Recent theoretical progress in the development of perovskite photovoltaic materials

High-performance perovskite CH3NH3PbI3 thin films for solar cells prepared by single-source physical vapour deposition

From Ag₂Zr(IO₃)₆ to LaZr(IO₃)₅F₂: A Case of Constructing Wide‐band‐gap Birefringent Materials through Chemical Cosubstitution

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Tuning superior solar cell performance of carrier mobility and absorption in perovskite CH 3 NH 3 GeCl 3 : A density functional calculations

Cited by 52 publications

References 44 publications

Recent theoretical progress in the development of perovskite photovoltaic materials

Recent theoretical progress in the development of perovskite photovoltaic materials

High-performance perovskite CH3NH3PbI3 thin films for solar cells prepared by single-source physical vapour deposition

From Ag2Zr(IO3)6 to LaZr(IO3)5F2: A Case of Constructing Wide‐band‐gap Birefringent Materials through Chemical Cosubstitution

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From Ag₂Zr(IO₃)₆ to LaZr(IO₃)₅F₂: A Case of Constructing Wide‐band‐gap Birefringent Materials through Chemical Cosubstitution