Ab initio study of structural and optical properties of the halide perovskite KBX3 compound

Hamideddine, I.; Tahiri, N.; Bounagui, O. El; Ez‐Zahraouy, H.

doi:10.1007/s43207-021-00178-6

Cited by 64 publications

(14 citation statements)

References 22 publications

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“…According to Hamideddine et al, the conduction band comprises p-Ge and halides, whereas the valence band has p-Cl states. [11]. Das et al found while valence band mostly arises from 3p-Cl states, 4s-Ge and 4p-Ge states contributions are slightly.…”

Section: Electronic Band Structure Density Of Statesmentioning

confidence: 99%

“…Although Pb-based perovskites are good candidates for photovoltaic applications, alternative elements such as Ge, Sn, K and Rb have become the focus of attention in recent research due to the harmful environmental problems caused by Pb [8]. Especially elements such as Ge, Sn, K, Rb and Cs are widely used in photovoltaic applications thanks to their high absorption coe cient in perovskite structures, tunable band gap and the possibility of forming various compounds by changing the halide ion [9][10][11]. These properties enable Ge-based perovskites to potentially replace Pb-based perovskites thanks to their superior optical absorption and conductivity [12].…”

Section: Introductionmentioning

confidence: 99%

“…In particular, KGeX 3 and RbGeX 3 (X = Cl and Br) have been reported by Namisi et al to be excellent materials for solar cell applications [21], and many studies have also focused on Ge-based perovskites for optoelectronic applications [22,23]. KGeCl 3 with cubic structure has been performed by using DFT calculation [11,12]. K and Rb based perovskites have showed promising materials for photovoltaic applications [24].…”

Section: Introductionmentioning

confidence: 99%

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DFT based simulation for semiconductor behavior of XGeCl3 (X=K, Rb) halide perovskites under hydrostatic pressure

özcan,

Havare,

Dervişoğlu

2024

Preprint

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The structural and electronic properties of XGeCl3 (X = K, Rb) were calculated under hydrostatic pressure from 0 to 8 GPa using density functional theory (DFT). It is used Projector Augmented Wave (PAW) method which describes electron-ions interaction. The exchange-correlation functional energy functional was computed using Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). It was observed that the lattice parameters and bond length of XGeCl3 (X = K, Rb) compounds examined by introducing hydrostatic pressure range of 0 to 8 GPa decreased. The band gap of XGeCl3 (X = K, Rb) compounds reveals the direct band gap at the R symmetry point in the Brillouin Zone. These compounds exhibit semiconductor behavior with narrow band gap at ambient pressure. The electronic band gap (Eg) of KGeCl3 and RbGeCl3 is calculated 0.5802 (eV) and 0.657 (eV) at 0 GPa, respectively. As expected, hydrostatic pressure reduced the band gap, and the metallic character was detected at 5 GPa for both structures. The compounds described in this paper were evaluated for the visible energy area, which might be viable candidates for optoelectronic applications, and turned out to exhibit the direct electronic band.

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Section: Electronic Band Structure Density Of Statesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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DFT based simulation for semiconductor behavior of XGeCl3 (X=K, Rb) halide perovskites under hydrostatic pressure

özcan,

Havare,

Dervişoğlu

2024

Preprint

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“…These preliminary studies suggest that the material is a large bandgap semiconductor. Furthermore, it is expected that its isoelectronic compound of the form of TlGeCl3 and TlGeBr3 would have lower electronic band gaps as it was found in several studies that the replacement of halogen anions in perovskites by their counterparts with higher electronegativity leads to a decrease in the bandgap energy [39][40][41][42][43][44]. Körbel et al [45] reported the band gap energy of around 1.28 eV was found for TlGeBr3 using the more accurate HSE hybrid functional and that TlGeCl3 has a slightly larger electronic band gap.…”

Section: Introductionmentioning

confidence: 99%

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Pingak,

Johannes,

Hauwali

et al. 2023

J. Phys.: Conf. Ser.

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This study investigates the structural parameters and the electronic properties of cubic TlGeClxBr3-x (x=0,1,2,3) lead-free perovskites to evaluate their potential as absorbers in perovskite solar cell devices. Density Functional Theory (DFT) embedded in the Quantum Espresso code was used to calculate these properties. The results revealed that the compounds have optimized lattice constants of 5.244 Å, 5.336 Å, 5.416 Å, and 5.501 Å, for TlGeCl3, TlGeCl2Br, TlGeClBr2, and TlGeBr3 perovskites, respectively. In addition, the compounds are direct band gap (R→R) semiconductors with energy gap values of 0.847 eV, 0.683 eV, 0.556 eV, and 0.518 eV for the respective materials. It is important to note that the band gap of the perovskites reduces as a Cl− ion, two and three Cl− ions are replaced by a Br− ion, two and three Br− ions, respectively. The analysis of their projected density of states indicated that near the valence band maximum of the perovskites, Cl-3p and Br-4p states contributes the most to their total DOS. In contrast, the Ge-4p orbital is the most dominant state close to the conduction band minimum. Based on these energy gap values, the studied materials are promising candidates for lead-free perovskite solar cell devices, with TlGeBr3 projected to be more promising than the other three materials.

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“…In [22,23], The authors reported that lead-free based on CH 3 NH 3 SnI 3 and CsSnI 3 perovskite solar cells exhibit good power conversion efficiency of 6% and 26.36%, respectively. In addition, Ge-based organic-inorganic halide perovskite materials show also experimentally and theoretically, rich characteristics like suitable band gaps and optical properties, which makes them have strong potential in photovoltaic applications [24][25][26][27][28][29][30]. Unfortunately, the exploitation of Sn/Ge-based halide perovskite solar cells shows an instability with lower PCEs(Ge) and toxicity/acidification (Sn) [24,31,32].…”

mentioning

confidence: 99%

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

Agouri,

Ouhenou,

Waqdim

et al. 2024

EPL

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Due to their rich and extraordinary properties, halide perovskites have gained attention over time for their applications in thermoelectric and solar cells. Here, several physicalproperties (stability, photovoltaic, and thermoelectric) of inorganic halide perovskites XZnI3(X =Na; K; Rb; Cs) are predicted using the density functional theory (DFT) within the Wien2k code.The optimization of structural parameters have been calculated using PBE-GGA approach. Thetolerance factor, Born criteria, phonon dispersion, and negative formation energy show the formation and stability of these studied materials in the ideal cubic structure. Additionally, the modified Becke-Johnson method is applied for optoelectronic and transport properties. All compounds exhibit the nature of indirect band gap semiconductors with better absorption in the visible and ultraviolet regions ($>10^5 cm^{1}$). The transport properties present high electrical conductivity, large Seebeck coefficient, and good (PF, ZT) factors for all these materials. Finally, all these properties of inorganic halide perovskites open up new possibilities for efficient applications in thermoelectric and solar cells.

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Ab initio study of structural and optical properties of the halide perovskite KBX3 compound

Cited by 64 publications

References 22 publications

DFT based simulation for semiconductor behavior of XGeCl3 (X=K, Rb) halide perovskites under hydrostatic pressure

DFT based simulation for semiconductor behavior of XGeCl3 (X=K, Rb) halide perovskites under hydrostatic pressure

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

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Ab initio study of structural and optical properties of the halide perovskite KBX3 compound

Cited by 64 publications

References 22 publications

DFT based simulation for semiconductor behavior of XGeCl3 (X=K, Rb) halide perovskites under hydrostatic pressure

DFT based simulation for semiconductor behavior of XGeCl3 (X=K, Rb) halide perovskites under hydrostatic pressure

Lead-free Perovskites TlGeClxBr3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

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Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study