Structures, band gaps, and formation energies of highly stable phases of inorganic ABX<sub>3</sub> halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I

Alqahtani, Saad M.; Alsayoud, Abduljabar Q.; Alharbi, Fahhad H.

doi:10.1039/d3ra00185g

Cited by 13 publications

(1 citation statement)

References 38 publications

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“…In this paper, we calculate the formation energy of 2D (2-AMP)PbI 4 and (2-AMP)SnI 4 and compare it to the formation energy of 3D metal halide perovskites such as CsPbI 3 and CsSnI 3 . The value of formation energy for CsPbI 3 and CsSnI 3 with the same phase which is orthorhombic was obtained from prior research by Alqahtani et al (2023) [23] and presented in figure 2. According to figures 2, (2-AMP)PbI 4 and (2-AMP)SnI 4 have a lower formation energy than CsPbI 3 and CsSnI 3 , indicating that the 2D structure is more stable than the 3D structure.…”

Section: Compound Functionalmentioning

confidence: 79%

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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Section: Compound Functionalmentioning

confidence: 79%

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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Comparative Study of the Mechanical, Electronic Structure, and Optical Properties of Cubic Lithium‐Based Perovskite LiMgX₃ (X = Cl, Br, I) under Pressure Effects: First‐Principles Calculations

Luo,

Song,

et al. 2024

Physica Status Solidi (b)

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The mechanical, electronic structure, and optical properties of lithium‐based perovskite LiMgX3 (X = Cl, Br, I) are investigated for the first time at 0–20 GPa using density‐functional theory. The Born stability criteria reveal that the phase transition points of LiMgCl3, LiMgBr3, and LiMgI3 are 20.7, 20.9, and 23.4 GPa, respectively. At 0 GPa, studies on the electronic properties using the Heyd‐Scuseria‐Ernzerhof (HSE06) functional show that LiMgCl3 and LiMgBr3 are indirect bandgap insulators with values of 5.336 and 4.113 eV, whereas LiMgI3 is an indirect bandgap semiconductor with a value of 2.055 eV. In addition, the bandgap calculated using both the PBEsol and HSE06 functionals decreases with increasing pressure, and the bandgap trends with pressure are consistent. Both functionals are also used to study the optical properties of LiMgX3 compounds, which show that they have potential for use in vacuum ultraviolet and photovoltaic applications. The mechanical and optical characteristics of the materials are significantly enhanced under pressure.

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Electrochemical performance of rGO anchored with inorganic halide perovskite LiZrBr3 composite for effective supercapacitor electrodes

Riaz,

Ali,

Alotaibi

et al. 2024

J Mater Sci: Mater Electron

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Structures, band gaps, and formation energies of highly stable phases of inorganic ABX₃ halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I

Abstract: Recently, halide perovskites have attracted a substantial attention.

Cited by 13 publications

References 38 publications

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

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

Comparative Study of the Mechanical, Electronic Structure, and Optical Properties of Cubic Lithium‐Based Perovskite LiMgX₃ (X = Cl, Br, I) under Pressure Effects: First‐Principles Calculations

Electrochemical performance of rGO anchored with inorganic halide perovskite LiZrBr3 composite for effective supercapacitor electrodes

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Structures, band gaps, and formation energies of highly stable phases of inorganic ABX3 halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I

Abstract: Recently, halide perovskites have attracted a substantial attention.

Cited by 13 publications

References 38 publications

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

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

Comparative Study of the Mechanical, Electronic Structure, and Optical Properties of Cubic Lithium‐Based Perovskite LiMgX3 (X = Cl, Br, I) under Pressure Effects: First‐Principles Calculations

Electrochemical performance of rGO anchored with inorganic halide perovskite LiZrBr3 composite for effective supercapacitor electrodes

Contact Info

Product

Resources

About

Structures, band gaps, and formation energies of highly stable phases of inorganic ABX₃ halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I

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

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

Comparative Study of the Mechanical, Electronic Structure, and Optical Properties of Cubic Lithium‐Based Perovskite LiMgX₃ (X = Cl, Br, I) under Pressure Effects: First‐Principles Calculations