Properties of Lead-Free Hybrid Organic-Inorganic Halide Perovskite CH3NH3BX3 Using Density Functional Theory

Suhaili, Narisya Idayu Mohd; Taib, Mohamad Fariz Mohamad; Yaakob, Muhamad Kamil; Hassan, Oskar Hasdinor; Yahya, Muhd Zu Azhan

doi:10.1016/j.matpr.2017.05.021

Cited by 9 publications

(7 citation statements)

References 26 publications

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“…For the nonoptimized O-phase, the PBE and PBEsol functionals result in the bandgaps 0.88 eV and 0.82 eV, respectively, these values are substantially underestimated that apparently indicates the need to relax the crystal structure before calculating electronic properties. It is interesting to note that other DFT studies [24,32,34,54] of the CH 3 NH 3 SnI 3 orthorhombic structure conducted using different XC functionals reported bandgap values in a broad range, between 0.6 and 1.7 eV (Table 1).…”

Section: Electronic Propertiesmentioning

confidence: 94%

“…Different phases of the CH 3 NH 3 SnI 3 perovskite have been investigated including the cubic [22,[26][27][28][29], tetragonal [9,19,25,26,30,31] and orthorhombic (O-phase) [32][33][34]. From the experimental data, the phase transitions are discovered through the temperature dependence of the single-crystal resistivity [35] as well as from the photoluminescence and absorption spectra measured in the temperature range between 8 and 295 K [36], the CH 3 NH 3 SnI 3 phase transitions occur at ~ 110 K, O-phase to tetragonal, and at ~ 275 K, tetragonal to cubic.…”

Section: Introductionmentioning

confidence: 99%

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Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

et al. 2020

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Lead-free perovskites have drawn much attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead halide perovskites. The methylammonium tin iodide CH 3 NH 3 SnI 3 amongst others has become a viable alternative due to its eco-friendliness, as well as narrower bandgap and its wider visible absorption spectrum. In this study different theoretical approaches were employed in investigating the structural, electronic and thermodynamic properties of the orthorhombic phase (O-phase) of the CH 3 NH 3 SnI 3 perovskite. By using the first-principle calculations with the density functional theory, a direct bandgap was determined at gamma symmetry points with three exchangecorrelation functionals: PBE 1.12 eV, PBEsol 0.98 eV, and LDA 0.46 eV. Based on the comparison of lattice constants and bandgaps with the experimental values, the best performance resulted from PBE. The decomposition of the CH 3 NH 3 SnI 3 perovskite into solid state products, CH 3 NH 3 I and SnI 2 , was considered; the enthalpy of the reaction Δ r H° (0 K) = 37 kJ mol −1 and enthalpy of formation of the O-phase perovskite Δ f H° (CH 3 NH 3 SnI 3 , 0 K) = − 390 kJ mol −1 were evaluated, indicating the stability of the O-phase CH 3 NH 3 SnI 3 at low temperature, in agreement with experimental findings.

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Section: Electronic Propertiesmentioning

confidence: 94%

Section: Introductionmentioning

confidence: 99%

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

et al. 2020

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“…If we compare the lattice parameter and the cell volume of (2-AMP)SnI 4 , we can see that the value is smaller than the Pb-based compound. This is because, in a hybrid metal halide perovskite, the radius of the metal site directly relates to the lattice parameters and cell volumes [21,22]. When moving up the atom in group 14 from Pb to Sn, the atomic size is decreased.…”

Section: Lattice Parameter Cell Volume and Bond Lengthmentioning

confidence: 99%

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI₄ (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

Yami,

Ramli,

Nawawi

et al. 2023

Phys. Scr.

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The first principle study on structural, electronic, and optical properties of 2D hybrid halide compound (2-AMP)BI4 (B = Pb, Sn) was analyzed using CASTEP computer code. The calculations were performed using generalized gradient approximation (GGA) schemes. This study aims to look at a few characteristics of (2-AMP)SnI4 as a potential replacement for (2-AMP)PbI4 as a light absorber in solar cell applications due to its toxicity to humans and the environment. The results show that the substitution of lead (Pb) with tin (Sn) can replace Pb-based hybrid halide perovskite due to low band gap, high optical absorption in UV–Visible area, and improved polarizability of electric current. To conclude, 2D Sn-based solar cells are well suited for light harvesting in solar devices. This research may give some information on the properties of 2D Sn-based solar cells for use in renewable energy applications.

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“…PSC telah mencapai power conversion efficiency (PCE) hingga mencapai 23,3% dalam beberapa tahun terakhir [3]. Perovskite halida hibrida adalah senyawa organik dan anorganik dengan rumus umum ABX 3 , dimana A adalah kation ammonium (CH 3 NH +3 ), B adalah logam Pb/Sn dan X adalah anion halida (Cl,Br, atau I) [4,5]. Struktur kristal senyawa tipe perovskite umumnya digunakan untuk sel surya seperti CH 3 NH 3 Pbl 3 , CH 3 NH 3 PbCl 3 , CH 3 NH 3 PbBr 3 , CH 3 NH 3 GeCl 3 , dan CH 3 NH 3 SnCl 3 .…”

Section: Pendahuluanunclassified

PEROVSKITE SOLAR CELLS YANG STABIL UDARA DAN EFISIEN MENGGUNAKAN NANOSTRUKTUR ZnO SEBAGAI ELEKTRON TRANSPORT MATERIAL

Herna

Lutfi

Tambunan

et al. 2022

JKFI

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The latest generation of photovoltaic cells are perovskite-based solar cells that can be fabricated through a simple and affordable process using high-efficiency solar power. This review also present zinc oxide (ZnO) adopted as an electron transport material (ETM) layer in the planar perovskitesolar cells due to its simple shynthesis and excellent electrical properties. ZnO ETM in conventional perovskite. Doping Aluminium (Al) with ZnO (AZO) was used the organic cation (CH 3 NH +3 ) of perovskite. The AZO ETM was prepared by spin coating technique with AZO solgel 0, 0.5, 1, 1.5, 2, 2.5 and 3% Al doping. The perovskite solar cells with AZO ETM above 1.5% Al doping exhibits better and stable the performance cells because doing so can encourage the charge transporting and match the band energy with MAPl 3 compared to pure ZnO.

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Properties of Lead-Free Hybrid Organic-Inorganic Halide Perovskite CH3NH3BX3 Using Density Functional Theory

Cited by 9 publications

References 26 publications

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI₄ (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

PEROVSKITE SOLAR CELLS YANG STABIL UDARA DAN EFISIEN MENGGUNAKAN NANOSTRUKTUR ZnO SEBAGAI ELEKTRON TRANSPORT MATERIAL

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Properties of Lead-Free Hybrid Organic-Inorganic Halide Perovskite CH3NH3BX3 Using Density Functional Theory

Cited by 9 publications

References 26 publications

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI4 (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

PEROVSKITE SOLAR CELLS YANG STABIL UDARA DAN EFISIEN MENGGUNAKAN NANOSTRUKTUR ZnO SEBAGAI ELEKTRON TRANSPORT MATERIAL

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The influence of different metals (II) in hybrid perovskite of (2-AMP)BI₄ (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study