Semiconductor behavior of halide perovskites AGeX3 (A = K, Rb and Cs; X = F, Cl and Br): first-principles calculations

Houari, M.; Bouadjemi, B.; Haid, S.; Matougui, M.; Lantri, T.; Aziz, Z.; Bentata, S.; Bouhafs, B.

doi:10.1007/s12648-019-01480-0

Cited by 83 publications

(40 citation statements)

References 61 publications

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“…Also, the value of 𝐵 0 illustrates the mechanical stiffness of CsSnBr 3 which makes it more rigid material and less compressible. Alike expectation was reported for analogous metal halide perovskites within GGA studies [22]. Also, the atomic distances and positions in the cubic unit cell of CsSnBr 3 are shown in (Fig.…”

Section: Resultssupporting

confidence: 83%

“…8 (a)), which illustrates the degree of optical polarization of CsSnBr 3 when the electromagnetic radiation interacts with its crystal, it can be seen that 𝜀 1 (𝜔) starts at zero energy (𝜔 = 0). This value corresponds to the electronic E g that defined by Kramers-Kronig relations and Penn model [22]. 𝜀 1 (0…”

Section: Resultsmentioning

confidence: 99%

“…Where, the valence band maxima line touch the Fermi level (E F = 0.0 eV). Compared with its analogous Ge and Pb based halide perovskites [1,22], the narrow E g shown by the CsSnBr 3 crystal increases its significance for P-N junction (Fig. 1) in optoelectronics devices and photovoltaic solar cells applications.…”

Section: Resultsmentioning

confidence: 99%

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Structural and optoelectronic properties of CsSnBr3 metal halide perovskite as promising materials toward novel-generation optoelectronics

Saad¹,

Yousif²

2022

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In this study, first-principles density functional theory (DFT) calculations of the structural and optoelectronic properties of Sn-based inorganic metal halide perovskite CsSnBr3 are carried out and discussed in details. The Wu-Cohen (WC)-Generalized Gradient Approximation (GGA) based on the full-potential linearized augmented plane-wave (FPLAPW) method is used to optimize the geometry structure of unit cell and then find the accurate optoelectronic properties of CsSnBr3. Analysis of structural optimization results revealed that the lattice parameters (𝑎0 = 5.776 Å) and unit cell volume of CsSnBr3 are exactly consistent with the experiments reports. Based on the results of band structures and density of states, CsSnBr3 is found to be nonmagnetic semiconductor with suitable direct band gap of (Eg = 0.610 eV) along the R symmetry point. In addition, the calculations of optical properties of CsSnBr3, such as the real 𝜀1 (𝜔) and imaginary 𝜀2 (𝜔) parts of the dielectric function, 𝜀(𝜔), absorption coefficient 𝛼(𝜔), reflectivity 𝑅(𝜔) and refractive index 𝑛(𝜔), have been performed in the photonic energy range of (0.0 – 15.0 eV). Finally, the results attained in the present study, which include the stable crystal structure and the high accurate optoelectronic properties such as appropriate direct band gap and high absorption of visible radiation, confirm the possible utilization of CsSnBr3 materials in novel optoelectronics applications as photovoltaic solar cells, photosensors, photodetectors, photodiodes and other related optoelectronics devices

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Section: Resultssupporting

confidence: 83%

Section: Resultsmentioning

confidence: 99%

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Structural and optoelectronic properties of CsSnBr3 metal halide perovskite as promising materials toward novel-generation optoelectronics

Saad¹,

Yousif²

2022

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“…Therefore, a new formation of ABX 3 has appeared in which A, B, and C denote the monovalent cation, divalent cation, and halogen anion, respectively. Inorganic perovskites based on Ge have emerged as a possible alternative of Pb, because they possess superior optical absorption and conductivity as compared to Pb-based perovskites 20 . At ambient temperature, Ge-based perovskites do not exhibit any phase transformation 21 , 22 .…”

Section: Introductionmentioning

confidence: 99%

“…Jain et al 24 have utilized the first-principle calculations on RbSn(Cl,Br) 3 perovskites to evaluate prominent band gap suitable for photovoltaics. The monovalent cation K + -based perovskites have potential to be utilized in solar cells because of high absorption and configurable band gap 20 , 22 , 25 . In recent studies, the inorganic halide perovskites have been recognized as a reliable material for solar cell applications 25 , 26 .…”

Section: Introductionmentioning

confidence: 99%

Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications

Alam

Saiduzzaman

Biswas

et al. 2022

Sci Rep

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The current study diligently analyzes the physical characteristics of halide perovskites AGeF3 (A = K, Rb) under hydrostatic pressure using density functional theory. The goal of this research is to reduce the electronic band gap of AGeF3 (A = K, Rb) under pressure in order to improve the optical characteristics and assess the compounds’ suitability for optoelectronic applications. The structural parameters exhibit a high degree of precision, which correlates well with previously published work. In addition, the bond length and lattice parameters decrease significantly leading to a stronger interaction between atoms. The bonding between K(Rb)–F and Ge–F reveal ionic and covalent nature, respectively, and the bonds become stronger under pressure. The application of hydrostatic pressure demonstrates remarkable changes in the optical absorption and conductivity. The band gap becomes lower with the increment of pressure, resulting in better conductivity. The optical functions also predict that the studied materials might be used in a variety of optoelectronic devices operating in the visible and ultraviolet spectrum. Interestingly, the compounds become more suitable to be used in optoelectronic applications under pressure. Moreover, the external pressure has profound dominance on the mechanical behavior of the titled perovskites, which make them more ductile and anisotropic.

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Unravelling Optoelectronic and Transport Properties in RuZrX (X=Si, Ge) Alloys: Insights from DFT

Gurunani,

Gupta

2024

Advcd Theory and Sims

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The structural, mechanical, electronic, and thermoelectric properties of RuZrSi and RuZrGe half‐Heusler alloys were thoroughly examined using the full‐potential linearized augmented plane‐wave (FP‐LAPW) method within the WIEN2k code, based on Density Functional Theory (DFT). The study utilized the Perdew‐Burke‐Ernzerhof generalized gradient approximation (GGA‐PBE) and the Tran‐Blaha‐Johnson (TB‐mBJ) approximations for the exchange‐correlation potential. The findings reveal that both alloys are semiconductors with indirect band gaps, and they are ductile, anisotropic, and mechanically stable. These properties make them suitable for various practical applications. The electronic analysis confirms the semiconducting nature of RuZrSi and RuZrGe due to their indirect band gaps. Mechanically, both alloys show ductility and stability, enhancing their potential usability. Additionally, their thermoelectric properties are notable, with high Seebeck coefficients (S) and a significant figure of merit (ZT), indicating strong performance in thermoelectric devices. Optical properties, including the dielectric function and absorption coefficients, suggest these materials have considerable potential for photovoltaic and optical applications, especially in the UV and visible light spectrum. While these results are promising, experimental validation is required to confirm the theoretical predictions made in this study.

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Semiconductor behavior of halide perovskites AGeX3 (A = K, Rb and Cs; X = F, Cl and Br): first-principles calculations

Cited by 83 publications

References 61 publications

Structural and optoelectronic properties of CsSnBr3 metal halide perovskite as promising materials toward novel-generation optoelectronics

Structural and optoelectronic properties of CsSnBr3 metal halide perovskite as promising materials toward novel-generation optoelectronics

Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications

Unravelling Optoelectronic and Transport Properties in RuZrX (X=Si, Ge) Alloys: Insights from DFT

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