Theoretical study on the low-lying excited states of the phosphorus monoiodide (PI) including the spin–orbit coupling

Zhang, Xiaomei; Liu, Xiaoting; Liang, Guiying; Li, Rui; Xu, Haifeng; Yan, Bing

doi:10.1016/j.jqsrt.2015.09.006

Cited by 16 publications

(6 citation statements)

References 37 publications

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“…However, as our experiments have shown, adding a small fraction of FA + can enhance high humidity stability of quasi‐2D perovskite thin films without making the perovskite structure unstable. The mechanism of such enhancement by FAI involves the intramolecular exchange process as suggested by previous reports . In MAI and FAI mixture in solution system, adding FAI would make binding energy of the solution higher; see Figure C.…”

Section: Resultsmentioning

confidence: 59%

“…The mechanism of such enhancement by FAI involves the intramolecular exchange process as suggested by previous reports. [77,78] In MAI and FAI mixture in solution system, adding FAI would make binding energy of the solution higher; see Figure 6C. In order for the intramolecular exchange process to occur, the MAI molecules must be separated from one another.…”

Section: Resultsmentioning

confidence: 99%

“…In addition, it has been shown that the deformation of the octahedra increases with the increase in the molecule size of organic cation (substitution of smaller MA by larger FA cation) . Therefore, when adding the FAI molecule during the intramolecular exchange process prior to crystallization, the replacement of DMSO by FAI molecule is hypothesized to relax the spacing between octahedral layers, allowing the MAI molecule to flow into the structure more easily as the perovskite crystallization is taking place.…”

Section: Resultsmentioning

confidence: 99%

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Enhancing High Humidity Stability of Quasi‐2D Perovskite Thin Films through Mixed Cation Doping and Solvent Engineering

Naikaew

Kumnorkaew

Supasai³

et al. 2019

ChemNanoMat

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Perovskite materials show excellent photovoltaic performance along with simple processing and low‐energy requirements. Despite their high power conversion efficiency (PCE), instability in the presence of moisture is still a major challenge. An effective method to enhance perovskite stability is by reducing dimensionality through incorporation of long organic cations into the perovskite crystal, which improves charge‐carrier extraction efficiency of the perovskites compared to conventional 3D perovskites. Quasi‐2D perovskites or 2D/3D perovskites strike a good balance between PCE and stability, having much improved stability compared to 3D structures while retaining excellent optoelectronic properties. Yielding better thermal stability and broader absorption into the near‐infrared, formamidinium iodide (FAI) doping has positive influences yet tends to cause poor surface morphology. Here, we introduce highly stable MA/FA‐based quasi‐2D perovskite fabricated by mixed cation doping (MCD), which is repeated deposition of MA and FA cations onto a quasi‐2D perovskite layer. MCD enables better morphology and surface passivation, leading to fewer defects. MA/FA‐based quasi‐2D perovskite with quasi‐cubic structure has high humidity resistivity, remaining intact after 90 days under 60% relative humidity without encapsulation. The underlying mechanism is further explained by binding and formation energies of cation mixture in solution and perovskite structure through computational analysis.

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Section: Resultsmentioning

confidence: 59%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Enhancing High Humidity Stability of Quasi‐2D Perovskite Thin Films through Mixed Cation Doping and Solvent Engineering

Naikaew

Kumnorkaew

Supasai³

et al. 2019

ChemNanoMat

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“…Marzari Vanderbilt smearing size is fixed to be 0.003 Ry. The Brillouin zone integration is performed over a Monkhorst‐Package 38 with 20 × 20 × 20 k‐mesh. The lattice constants of these compounds are optimized until the total energy converges to at least 10 −5 Ry.…”

Section: Computational Approachmentioning

confidence: 99%

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Singh¹,

Kaur

Khandy

et al. 2021

Int J Energy Res

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Summary In the present work, we have used the first principles approach combined with semi classical Boltzmann Transport equations to calculate the structural, mechanical, electronic, and thermoelectric properties of LiTiCoX (X = Si, Ge). These materials are indirect band gap semiconductors with band gap 1.22 eV for LiTiCoSi and 1.09 eV for LiTiCoGe, respectively. Both materials are mechanically and dynamically stable. At room temperature, the value of Seebeck coefficient is 2016 μV/K (1799 μV/K) for LiTiCoSi (LiTiCoGe) and the electrical conductivity is in the order of 106 S/m for both materials. The highest value of figure of merit recorded is 0.14 (LiTiCoGe) and 0.10 (LiTiCoSi) for p‐type doping at 700 K temperature in both the materials. Hence, the theoretical results can be the compelling evidences to investigate the present materials experimentally in future.

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“…They are also in good agreement with the previous reports that indicated a greater affinity of MoS 2 sorbents towards cationic dyes. 24,25,48,55,56 To evaluate the adsorption capacity of as-prepared S1 towards MB and RhB, a 50 mg dose was added to aqueous solution of different concentrations (20 ppm, 50 ppm and 100 ppm) (Fig. 3).…”

Section: Adsorption Performancementioning

confidence: 99%

Revealing the role of the 1T phase on the adsorption of organic dyes on MoS₂ nanosheets

et al. 2019

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Theoretical study on the low-lying excited states of the phosphorus monoiodide (PI) including the spin–orbit coupling

Cited by 16 publications

References 37 publications

Enhancing High Humidity Stability of Quasi‐2D Perovskite Thin Films through Mixed Cation Doping and Solvent Engineering

Enhancing High Humidity Stability of Quasi‐2D Perovskite Thin Films through Mixed Cation Doping and Solvent Engineering

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Revealing the role of the 1T phase on the adsorption of organic dyes on MoS₂ nanosheets

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Theoretical study on the low-lying excited states of the phosphorus monoiodide (PI) including the spin–orbit coupling

Cited by 16 publications

References 37 publications

Enhancing High Humidity Stability of Quasi‐2D Perovskite Thin Films through Mixed Cation Doping and Solvent Engineering

Enhancing High Humidity Stability of Quasi‐2D Perovskite Thin Films through Mixed Cation Doping and Solvent Engineering

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Revealing the role of the 1T phase on the adsorption of organic dyes on MoS2 nanosheets

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Revealing the role of the 1T phase on the adsorption of organic dyes on MoS₂ nanosheets