Layer-dependent optoelectronic property for all-inorganic two-dimensional mixed halide perovskite Cs2PbI2Cl2 with a Ruddlesden-Popper structure

Pan, Lingyu; Ding, Yu; Yu, Zhuo‐Liang; Wan, Qiang; Liu, Biao; Cai, Meng‐Qiu

doi:10.1016/j.jpowsour.2020.227732

Cited by 64 publications

(43 citation statements)

References 63 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Hybrid functional HSE potentials are capable of providing an accurate description of complex structures. 43 , 44 We present results from HSE03 calculations, which shows better correspondence to experiments than HSE06. The DOS is spin-averaged for clarity and limited to the section that is relevant for the band gaps.…”

Section: Results and Discussionmentioning

confidence: 84%

Near-Broken-Gap Alignment between FeWO₄and Fe₂WO₆for Ohmic Direct p–n Junction Thermoelectrics

Schuler

Bianchini

Norby

et al. 2021

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

We report a near-broken-gap alignment between p-type FeWO 4 and n-type Fe 2 WO 6 , a model pair for the realization of Ohmic direct junction thermoelectrics. Both undoped materials have a large Seebeck coefficient and high electrical conductivity at elevated temperatures, due to inherent electronic defects. A band-alignment diagram is proposed based on X-ray photoelectron and ultraviolet–visible light reflectance spectroscopy. Experimentally acquired nonrectifying I – V characteristics and the constructed band-alignment diagram support the proposed formation of a near-broken-gap junction. We have additionally performed computational modeling based on density functional theory (DFT) on bulk models of the individual compounds to rationalize the experimental band-alignment diagram and to provide deeper insight into the relevant band characteristics. The DFT calculations confirm an Fe-3d character of the involved band edges, which we suggest is a decisive feature for the unusual band overlap.

show abstract

Section: Results and Discussionmentioning

confidence: 84%

Near-Broken-Gap Alignment between FeWO₄and Fe₂WO₆for Ohmic Direct p–n Junction Thermoelectrics

Schuler

Bianchini

Norby

et al. 2021

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…Hybrid functional HSE potentials are capable of providing an accurate description of complex structures. 43,44 We present results from HSE03 calculations, which shows better correspondence to experiments than HSE06. The DOS is spin averaged for clarity and limited to the section that is relevant for the band gaps.…”

Section: Dft Calculationsmentioning

confidence: 81%

“…While the mathematical details would go beyond the scope of the chapter the interested reader is referred to classic solid state physics books. [43][44][45][46] 2 Theory…”

Section: The Boltzmann Theory Of Transportmentioning

confidence: 99%

Defects and polaronic electron transport in Fe₂WO₆

Schuler

Norby

Fjellvåg

2020

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…After that, several other all-inorganic RP perovskites including Cs 2 CdCl 4 , Cs 3 Cd 2 Cl 7 , Cs 2 SnI 2 Cl 2 and their derivatives have been reported, most of which also show good stability and physical properties for potential photoelectric applications. [11][12][13][14][15][16][17][18][19][20] Involving transition metal ions with Jahn-Teller distortion into RP halide perovskites, such as Cu 2 + with d 9 electronic configuration, gives rise to attractive structural, magnetic and optical properties within these 2D all-inorganic systems. The anisotropic magnetism of Rb 2 CuCl 4-x Br x (x = 0, 1, 2) are described as an unusual ferromagnetic interaction within the perovskite layer coupled with weaker antiferromagnetic interlayer interaction, and the Jahn-Teller distortion tends to stabilize the elongated octahedra with orbital ordering.…”

Section: Introductionmentioning

confidence: 99%

Pressure‐Induced Phase Transition, Jahn‐Teller Suppression, Optical and Electronic Property Evolutions in Ruddlesden‐Popper Perovskites Rb₂CuCl_4‐xBr_x

Liu

Wen

et al. 2021

Chemistry An Asian Journal

View full text Add to dashboard Cite

Transition-metal containing halides with Ruddlesden-Popper (RP) perovskite structures have received extensive attention owing to their emerging and anisotropic photoelectric functionalities. Among them, A 2 CuX 4 (A = alkali metal or organic cations, X = Cl, Br, I) series are particular, because of the Jahn-Teller distortion of Cu 2 + sensitive to external stimuli such as temperature and pressure. In this article, we report the structure evolution and physical property responses of RP perovskites Rb 2 CuCl 4-x Br x (x = 1, 2) to external pressure. Dramatic structural phase transitions from orthorhombic to monoclinic occur around 3.0 GPa in both materials regardless of their distinct compositions. Structure analyses reveal the suppression and final vanishing of the Jahn-Teller distortion of Cu 2 + cations under compression and crossing the phase transition, respectively. Rb 2 CuCl 4-x Br x perovskites exhibit abrupt bandgap narrowing (from reddishbrown to black) along with the structural phase transition, and an overall bandgap narrowing of 75% up to ~27 GPa but still keeping semiconductive. During the compression processes, the resistances of Rb 2 CuCl 4-x Br x have been greatly reduced by 5-orders of magnitude. Moreover, all of the pressure-induced phenomena in Rb 2 CuCl 4-x Br x perovskites are reversible upon decompression and no obvious difference is observed for the pressure responses between [CuCl 4 Br 2 ] and [CuCl 4 (Cl,Br) 2 ] coordination environments. The impact of pressure on the structural and physical properties in twodimensional Rb 2 CuCl 4-x Br x provides in-depth understanding on the structure design of functional halide perovskites at ambient conditions.

show abstract

Layer-dependent optoelectronic property for all-inorganic two-dimensional mixed halide perovskite Cs2PbI2Cl2 with a Ruddlesden-Popper structure

Cited by 64 publications

References 63 publications

Near-Broken-Gap Alignment between FeWO₄and Fe₂WO₆for Ohmic Direct p–n Junction Thermoelectrics

Near-Broken-Gap Alignment between FeWO₄and Fe₂WO₆for Ohmic Direct p–n Junction Thermoelectrics

Defects and polaronic electron transport in Fe₂WO₆

Pressure‐Induced Phase Transition, Jahn‐Teller Suppression, Optical and Electronic Property Evolutions in Ruddlesden‐Popper Perovskites Rb₂CuCl_4‐xBr_x

Contact Info

Product

Resources

About

Layer-dependent optoelectronic property for all-inorganic two-dimensional mixed halide perovskite Cs2PbI2Cl2 with a Ruddlesden-Popper structure

Cited by 64 publications

References 63 publications

Near-Broken-Gap Alignment between FeWO4and Fe2WO6for Ohmic Direct p–n Junction Thermoelectrics

Near-Broken-Gap Alignment between FeWO4and Fe2WO6for Ohmic Direct p–n Junction Thermoelectrics

Defects and polaronic electron transport in Fe2WO6

Pressure‐Induced Phase Transition, Jahn‐Teller Suppression, Optical and Electronic Property Evolutions in Ruddlesden‐Popper Perovskites Rb2CuCl4‐xBrx

Contact Info

Product

Resources

About

Near-Broken-Gap Alignment between FeWO₄and Fe₂WO₆for Ohmic Direct p–n Junction Thermoelectrics

Near-Broken-Gap Alignment between FeWO₄and Fe₂WO₆for Ohmic Direct p–n Junction Thermoelectrics

Defects and polaronic electron transport in Fe₂WO₆

Pressure‐Induced Phase Transition, Jahn‐Teller Suppression, Optical and Electronic Property Evolutions in Ruddlesden‐Popper Perovskites Rb₂CuCl_4‐xBr_x