Effects of Bi and Mn codoping on the physical properties of barium titanate: investigation via DFT method

Biswas, Arpon; Alam, Md. Safin; Sultana, Aldina; Ahmed, Tanjun; Saiduzzaman, Md; Hossain, Khandaker Monower

doi:10.1007/s00339-021-05094-4

Cited by 46 publications

(12 citation statements)

References 95 publications

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“…Figure 10 a–c show the direction dependence of E , G , and v , respectively, at 0 and 30 GPa pressure to highlight the anisotropic character of KGeF 3 and RbGeF 3 . The isotropy of is represented by the spherical 3D plots, whereas anisotropy is revealed by non-spherical plots 7 . The elastic anisotropy of studied perovskites is appeared in all directions, as indicated by the non-spherical 3D contour plots.…”

Section: Resultsmentioning

confidence: 99%

“…The versatile applicability of these perovskites in multiple sectors, e.g., semiconductors, sensors, superconductivity, photovoltaic cells, optoelectronic devices, and LEDs (light-emitting devices) 1 – 3 puts them in the center of attention. As a result, the researchers conducted both experimental and theoretical studies 4 – 7 on the physical behavior of perovskite materials to create new possibilities for their applications in various optoelectronic fields. Interestingly, the improvement of perovskite solar cells (PSCs) has been accelerated, resulting in power conversion efficiency (PCE) of 22.1% 8 .…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 99%

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

Self Cite

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“…This observed trend aligns well with the Penn's model [80], which suggests that the static dielectric functions are inversely proportional to the electronic band gap energy of the compounds. Moreover, it is generally true that materials with larger static dielectric constants tend to exhibit better optoelectronic properties [81,82]. Based on these values, it can be inferred that InSnI 3 is expected to exhibit the highest optoelectronic performance, followed by InSnBr 3 , and InSnCl 3 .…”

Section: ( ) ( ) ( ) ( )mentioning

confidence: 99%

Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Pingak,

Harbi,

Moutaabbid

et al. 2023

Mater. Res. Express

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This study aims to explore for the first time the mechanical, electronic, optical and thermoelectric properties of cubic lead-free perovskites InSnBr3 and InSnI3 to investigate their potential applications in solar cell devices. Additionally, the previously examined InSnCl3 perovskite is also included. The properties of the perovskites were determined using first-principles calculation based on the well-known Density Functional Theory (DFT) with the Generalized Gradient Approximation (GGA) functional implemented in the Quantum Espresso package. One of the most important findings was that the bandgaps of the compounds decrease and undergo an indirect-to-direct bandgap transition when Cl is replaced by Br and I. This indicates that InSnBr3 and InSnI3 perovskites are more suitable for solar cell applications. The bandgap energies for InSnCl3, InSnBr3, and InSnI3 perovskites are 0.59 eV (R→X), 0.44 eV (R→R), and 0.24 eV (R→R), respectively. The improved band gaps using the HSE06 functional are 2.35 eV, 2.13 eV, and 2.01 eV for the respective perovskites. The materials were found to possess chemical, mechanical, and thermodynamic stability as well as ductile behaviour. Furthermore, the materials exhibit remarkable optical properties, including high absorption coefficients and relatively small reflectivity. The calculated thermoelectric properties indicated high electrical conductivity and reasonable figure of merit values, making them promising candidates for the application in thermoelectric devices.

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“…This indicates that, based on their 3 1 (0) values, TlSnI 3 is expected to exhibit better optoelectronic performance compared to TlSnBr 3 and TlSnCl 3 . This is due to the fact that materials with larger 3 1 (0) values tend to have lower charge recombination, 80,81 which is favourable for optoelectronic applications. In addition, there is an inverse relationship between 3 1 (0) and the energy band gaps of the TlSnCl 3 , TlSnBr 3 , and TlSnI 3 compounds, which aligns with the Penn model.…”

Section: Optical Propertiesmentioning

confidence: 99%

A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

Pingak,

Bouhmaidi,

Harbi

et al. 2023

RSC Adv.

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Effects of Bi and Mn codoping on the physical properties of barium titanate: investigation via DFT method

Cited by 46 publications

References 95 publications

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

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

Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

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Effects of Bi and Mn codoping on the physical properties of barium titanate: investigation via DFT method

Cited by 46 publications

References 95 publications

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

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

Lead-free perovskites InSnX3(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

Contact Info

Product

Resources

About

Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices