Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources

Rani, Upasana; Kamlesh, Peeyush Kumar; Joshi, Tarun Kumar; Singh, Rachna; Sharma, Sheetal; Gupta, Rajeev; Kumar, Tanuj; Verma, Ajay Singh

doi:10.1016/j.cocom.2023.e00835

Cited by 24 publications

(2 citation statements)

References 72 publications

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“…0.26 is a numerical value of ѵ that separates brittle and ductile nature. [43][44][45] Double perovskites displayed brittle behavior below its value and ductile behavior above it. The alloy's ductile quality is expressed by the obtained B/G values and ѵ.…”

Section: Elastic Propertiesmentioning

confidence: 99%

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First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

Abdullah,

Gupta

2024

ECS J. Solid State Sci. Technol.

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We deployed density functional theory to assess the structural, electronic, elastic, and optical properties of ASiBr3 (A = K, Rb, and Cs). KSiBr3, RbSiBr3, and CsSiBr3 band structure profiles suggest they are semiconductors with direct band gaps of 0.34, 0.36, and 0.39 eV, respectively. The material’s dynamic stability is evidenced by the formation energies acquired negative values (−2.35, −2.18, and −2.08 for K, Rb, and Cs respectively). Mechanical characteristics and elastic constants measured suggest the compound’s mechanical stability and ductile character, which was assessed by calculating the Poissons ratio (>0.25) and Pugh’s ratio (>1.75). The research also explores optical properties, including the dielectric function, refractive index, reflectivity, optical conductivity, absorption coefficient, and extinction coefficient for the optical spectrum. The findings highlight possible applications for these materials in the semiconductor industry and modern electronic gadgets. The optical properties assessment reveals that these materials have strong optical absorption and conductivity, making these compounds the best prospects for usage in solar cells. CsSiBr3’s lower band gap renders it the superior choice for light-emitting diode (LED) and solar cell applications. Our findings may provide a complete understanding for experimentalists to pursue additional research leveraging applications in LEDs, photodetectors, or solar cells.

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Section: Elastic Propertiesmentioning

confidence: 99%

“…The electronic band gap and the optical band gap are connected. 44 Material engineers may select any material for a practical application owing to this portion of the dielectric function since any material's absorption capacity can be calculated from ε2(ω).…”

Section: Optical Propertiesmentioning

confidence: 99%

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

Abdullah,

Gupta

2024

ECS J. Solid State Sci. Technol.

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Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications

Aamer,

Rafiq,

Hayat

et al. 2024

Int J of Quantum Chemistry

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This study investigates the alterations in structural, electronic, and optical characteristics of ZnSe1−x Inx (x = 0%, 12.5%, 25%) employing the framework of density functional theory (DFT), utilizing generalized gradient approximation (GGA) in conjunction with the full‐potential linearized augmented plane wave (FP‐LAPW) approach. The findings reveal that pure ZnSe exhibits a direct bandgap of 1.79 eV at the Γ point, which reduces to 0 eV upon doping with Indium, indicating a transition to metallic characteristics. This change is attributed to the predominant involvement of the d‐orbital of Zn, s‐orbital of Se, and p‐orbitals of Indium in the valence band of ZnSe1−x Inx materials. Conversely, the s‐orbital of Zn predominantly contributes to the conduction band of undoped ZnSe, whereas the d‐orbitals of Indium play a significant role in the conduction band of ZnSe1−x Inx (x = 0%, 12.5%, 25%). Moreover, the study computes other optical parameters, including reflectivity, electron energy loss spectrum, extinction coefficient, refractive index, and absorption coefficient, as functions of photon energy. A notable observation is the considerable rise in the zero‐frequency dielectric constant, ε1(0), which increases from 5.0 in pure ZnSe to 40.0 and 50.0 in Indium‐doped ZnSe, highlighting a significant alteration in electronic properties. Furthermore, optical analyses demonstrate an expansion in the absorption coefficient spectrum, which extends from photon energies of 2.0 eV in pristine ZnSe to begin at 0 eV in Indium‐doped variants, indicating a broadening of the material's capacity to absorb light across a wider spectrum of photon energies. This expansion infers improved light absorption potential, which could be particularly beneficial for the fabrication of light‐emitting modules and solar energy converters. These insights underline the considerable influence that Indium incorporation exerts on the band architecture and optical responses of ZnSe, offering critical directions for the advancement of optoelectronic devices.

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Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications

Bairwa,

Rani,

Kamlesh

et al. 2023

J Mol Model

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Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources

Cited by 24 publications

References 72 publications

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications

Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications

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Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources

Cited by 24 publications

References 72 publications

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr3 (A = K, Rb, Cs)

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr3 (A = K, Rb, Cs)

Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications

Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications

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Product

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First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)