First-principles simulation insights of electronic and optical properties: Li<sub>6</sub>PS<sub>5</sub>Cl system

Han, Nguyen Thi; Lin, Ming-Fa; Lin, Kwang‐Lung; Dien, Vo Khuong; Lin, Ming–Fa

doi:10.1039/d2ra05900b

Cited by 3 publications

(2 citation statements)

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“…Theoretical calculation utilizing first principles can efficiently predict diverse material properties [ 5,24–26 ] and produce accurate results that agree well with experimental measurements. However, the theoretical predictions of the electronic and optical properties of free‐lead organic–inorganic perovskite solar cells are still a topic of debate.…”

Section: Introductionmentioning

confidence: 99%

“…So far, the PL measurement has been done for the case of orthorhombic CH(NH 2 ) 2 SnI 3 . [15] However, such a measurement has not been reported yet for orthorhombic CH 3 NH 3 SnI 3 .Theoretical calculation utilizing first principles can efficiently predict diverse material properties [5,[24][25][26] and produce accurate results that agree well with experimental measurements. However, the theoretical predictions of the electronic and optical properties of free-lead organic-inorganic perovskite solar cells are still a topic of debate.…”

mentioning

confidence: 99%

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Electronic and Optical Properties of CH₃NH₃SnI₃ and CH(NH₂)₂SnI₃ Perovskite Solar Cell

Han

Dien

Lin

2023

Physica Rapid Research Ltrs

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Solar cell systems are now widely recognized as one of the most impressive structures in engineering applications and basic sciences because they can deliver eco-friendly and renewable energy [1,2] while also being efficient due to the distinct route to convert photon energy into electricity. [1][2][3] Organic-inorganic hybrid perovskite solar cells, [4][5][6][7] specifically ABX 3 (where A represents either cation Cs þ or molecule like CH 3 NH 3 þ , B represents cation Ge 2þ , Sn 2þ , or Pb 2þ , and X indicates anion halogen as Cl À , Br À , I À ) have garnered significant attention for energy harvesting applications due to their exceptional photoelectronic properties. [8,9] However, the presence of lead (Pb) [10,11] in these materials presents safety concerns during synthesis and applications. To reduce toxicity, tin (Sn) is being explored as a potential replacement for lead in the metal halide perovskite structure due to its similar valence electrons for bonding. The orthorhombic phases of CH 3 NH 3 SnI 3 and CH(NH 2 ) 2 SnI 3 perovskites are particularly promising candidates for photovoltaic applications, having attracted a lot of theoretical and experimental investigations. [12][13][14][15] The orthorhombic phases of CH 3 NH 3 SnI 3 and CH(NH 2 ) 2 SnI 3 perovskites have been successfully obtained through various experimental investigations. [15] X-ray diffraction has evaluated the optimal geometric structures of orthorhombic CH(NH 2 ) 2 SnI 3 , [16,17] but no similar measurement has been done for CH 3 NH 3 SnI 3 . Angle-resolved photoemission spectroscopy (ARPES) [18,19] can examine the frequency-dependent energy spectrum at valence states in the electronic band structure, and scanning tunneling spectroscopy (STS) measurement [20,21] allows for identifying the van Hove singularities in both hole and electron states in the density of states (DOS), suggesting the gap value exactly for materials. However, ARPES and STS measurements have not been established in these systems yet. Photoluminescence (PL) measurement [22,23] provides information about the optical properties of a material, including its excitation and emission spectra, which are essential for understanding the efficiency and performance of photovoltaic devices. So far, the PL measurement has been done for the case of orthorhombic CH(NH 2 ) 2 SnI 3 . [15] However, such a measurement has not been reported yet for orthorhombic CH 3 NH 3 SnI 3 .Theoretical calculation utilizing first principles can efficiently predict diverse material properties [5,[24][25][26] and produce accurate results that agree well with experimental measurements. However, the theoretical predictions of the electronic and optical properties of free-lead organic-inorganic perovskite solar cells are still a topic of debate. For instance, Sharma and co-workers [27] used density functional theory (DFT) to predict a direct gap semiconductor of 0.5 eV at the Γ point for the orthorhombic CH 3 NH 3 SnI 3 . In contrast, Feng and Xiao [28] utilized Heyd-Scuseria-Ernzerhof (HSE06) and repo...

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Section: Introductionmentioning

confidence: 99%

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confidence: 99%

Electronic and Optical Properties of CH₃NH₃SnI₃ and CH(NH₂)₂SnI₃ Perovskite Solar Cell

Han

Dien

Lin

2023

Physica Rapid Research Ltrs

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CH3NH3SnI3${\mathrm{CH}}_{\mathrm{3}}{\mathrm{NH}}_{\mathrm{3}}{\mathrm{SnI}}_{\mathrm{3}}$: Superior Light Absorption and Optimized Device Architecture with 31.93% Efficiency

Hajjami,

Chabri,

Oubelkacem

et al. 2024

Advcd Theory and Sims

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This research investigates and optimizes the perovskite solar cells. Initially, optoelectronic parameters of perovskite absorber materials, including , , and , are estimated using Density Functional Theory (DFT) principles implemented in the Quantum Espresso software. The absorption of light energy is examined, detailing electron transitions between the highest p energy states of halogens (I, Br, and Cl) in the VB and the lowest 5p energy states of tin in the CB. shows superior optical characteristics, surpassing and , and demonstrating more effective absorption within the visible spectrum than . Subsequently, a numerical analysis is conducted for a P–I–N configuration Fluorine doped Tin Oxide (FTO)////Anode using SCAPS‐1D software. The optimization process focuses on absorber thickness, defect density, acceptor density, and the work function (WF) of the anode materials. Simulation findings recommend a defect density () of for optimal performance, coupled with an absorber thickness of 1 µm. Examining the transformation from to through oxidation reveals that reducing the concentration of acceptors in the absorber layer (NA) significantly enhances device performance. Superior performance is achieved by a high WF anode material. This study not only contributes to advancing our understanding of lead‐free perovskite optoelectronics but also provides valuable insights for the development of highly efficient and stable solar cells.

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Mechanical and Electronic Properties of Bulk and Surface Li₆PS₅Cl Argyrodite: First-Principles Insights on Li-Filament Resistance

Pustorino,

Jagad,

et al. 2024

Chem. Mater.

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First-principles simulation insights of electronic and optical properties: Li₆PS₅Cl system

Abstract: We perform the electronic and optical properties of the Li6PS5Cl compound using first-principles calculation.

Cited by 3 publications

References 53 publications

Electronic and Optical Properties of CH₃NH₃SnI₃ and CH(NH₂)₂SnI₃ Perovskite Solar Cell

Electronic and Optical Properties of CH₃NH₃SnI₃ and CH(NH₂)₂SnI₃ Perovskite Solar Cell

CH3NH3SnI3${\mathrm{CH}}_{\mathrm{3}}{\mathrm{NH}}_{\mathrm{3}}{\mathrm{SnI}}_{\mathrm{3}}$: Superior Light Absorption and Optimized Device Architecture with 31.93% Efficiency

Mechanical and Electronic Properties of Bulk and Surface Li₆PS₅Cl Argyrodite: First-Principles Insights on Li-Filament Resistance

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First-principles simulation insights of electronic and optical properties: Li6PS5Cl system

Abstract: We perform the electronic and optical properties of the Li6PS5Cl compound using first-principles calculation.

Cited by 3 publications

References 53 publications

Electronic and Optical Properties of CH3NH3SnI3 and CH(NH2)2SnI3 Perovskite Solar Cell

Electronic and Optical Properties of CH3NH3SnI3 and CH(NH2)2SnI3 Perovskite Solar Cell

CH3NH3SnI3${\mathrm{CH}}_{\mathrm{3}}{\mathrm{NH}}_{\mathrm{3}}{\mathrm{SnI}}_{\mathrm{3}}$: Superior Light Absorption and Optimized Device Architecture with 31.93% Efficiency

Mechanical and Electronic Properties of Bulk and Surface Li6PS5Cl Argyrodite: First-Principles Insights on Li-Filament Resistance

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First-principles simulation insights of electronic and optical properties: Li₆PS₅Cl system

Electronic and Optical Properties of CH₃NH₃SnI₃ and CH(NH₂)₂SnI₃ Perovskite Solar Cell

Electronic and Optical Properties of CH₃NH₃SnI₃ and CH(NH₂)₂SnI₃ Perovskite Solar Cell

Mechanical and Electronic Properties of Bulk and Surface Li₆PS₅Cl Argyrodite: First-Principles Insights on Li-Filament Resistance