First-principles calculations of the stibnite at the level of modified Becke–Johnson exchange potential

Radzwan, Afiq; Ahmed, Rashid; Shaari, A.; Ng, Ying Xuan; Lawal, Abdullahi

doi:10.1016/j.cjph.2018.03.005

Cited by 14 publications

(3 citation statements)

References 58 publications

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“…The optimized lattice parameters are a = 11.153 Å, b = 3.841 Å and c = 10.915 Å in the Sb 2 S 3 unit cell, agreeing well with the experimental 63,64 and other theoretical values. 65,66 For optimized geometries, the averaged Sb–S bond length is 2.645 Å in pristine Sb 2 S 3 , which shows excellent agreement with experimental 64 and theoretical data. 67 The averaged Sb–S bond length in the V S3 system is the same as that of the pristine Sb 2 S 3 system, indicating that the antimony vacancy has negligible impact on the geometry structures of Sb 2 S 3 .…”

Section: Resultssupporting

confidence: 71%

Blocking recombination centers by controlling the charge density of a sulfur vacancy in antimony trisulfide

Han,

Zhao,

Yan

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 71%

Blocking recombination centers by controlling the charge density of a sulfur vacancy in antimony trisulfide

Han,

Zhao,

Yan

et al. 2023

Phys. Chem. Chem. Phys.

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“…To correctly calculate the electronic response of selected compounds, we implemented Trans-Blaha modified Becke-Johnson (mBJ) exchange-correlation potential. 37,38…”

Section: Methodsmentioning

confidence: 99%

Electronic Structure, Optical and Thermal Response of Lead-Free RbAuBr₃ and RbAuBr₄ Perovskites for Renewable Energy Applications

Munir¹,

Mustafa²,

Naeem³

et al. 2022

ECS J. Solid State Sci. Technol.

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The presence of toxic lead in perovskites is the major hurdle in commercializing these novel materials-based devices. The first principles calculations have been conducted to investigate the electronic structure, and optoelectronic and transport properties of lead-free RbAuBr3 and RbAuBr4 perovskites. Modified Becke-Johnson approximation is used to evaluate the accurate band structures for both compounds. The calculated energy-volume curves and the negative formation energy values confirm their stability. The band structure profile shows a semiconductor nature of both compounds with bandgap values of 0.77eV and 2.32eV for RbAuBr3 and RbAuBr4, respectively. The density of states graphs endorsed the band structure results. The optical response is calculated in terms of real and imaginary parts of dielectric function, refractive index and energy loss parameters. The maximum absorption is achieved in the infrared region for RbAuBr3 and the visible region for RbAuBr4. The thermoelectric response is also computed and a high ZT value of 0.96 is achieved for RbAuBr3, while a moderate value of 0.60 is obtained for RbAuBr4 at 800K. The calculated properties reveal the potential of studied lead-free perovskites for thermoelectric and optoelectronic applications.

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“…

IntroductionSolar energy is the most reliable renewable energy source (Li et al, 2022). Apparently, the sunlight supplies approximately 10 4 times larger energy than our present needs (Radzwan et al, 2018). However, the biggest challenge is the conversion of solar energy into electrical through cheaper technology.

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confidence: 99%

Density Functional Theory studies of structural, electronic and optical properties of Fluorine Doped Magnesium Hydride

Mustapha

Lawal

Aliyu

et al. 2022

Gadau J Pure Allied Sci

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In order to overcome the disadvantages of magnesium hydride (MgH2) towards its applications in solar cell science and technology, doping with non-metals such as Fluorine (F) doping is a promising approach to tune its large band gap. In order to expose the hidden potential in F doped MgH2, details analysis of electronic and optical absorptions is needed. Theoretical calculations of structural, electronic and optical properties of F doped MgH2 are studied using first-principles approach within density functional theory (DFT) framework. The calculated lattice constants with PBE-GGA are in better agreement with experimental result. The bandgap value of 3.34 eV for the undoped MgH2 is close to experimental value. When one atom of F is introduced into MgH2 at Mg site, the doping effects modified the band gap from 3.34 to 2.72 eV. Also, by introducing one atom of F to H site, the band gap value reduced to 1.59 eV. Our findings confirmed that non-metal doping narrow the energy band gap of semiconductor materials. The results of optical absorptions indicate that F doped MgH2 at H has strong absorption behavior in the visible light frequency, which depicts its suitability for solar cell applications.

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First-principles calculations of the stibnite at the level of modified Becke–Johnson exchange potential

Cited by 14 publications

References 58 publications

Blocking recombination centers by controlling the charge density of a sulfur vacancy in antimony trisulfide

Blocking recombination centers by controlling the charge density of a sulfur vacancy in antimony trisulfide

Electronic Structure, Optical and Thermal Response of Lead-Free RbAuBr₃ and RbAuBr₄ Perovskites for Renewable Energy Applications

Density Functional Theory studies of structural, electronic and optical properties of Fluorine Doped Magnesium Hydride

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First-principles calculations of the stibnite at the level of modified Becke–Johnson exchange potential

Cited by 14 publications

References 58 publications

Blocking recombination centers by controlling the charge density of a sulfur vacancy in antimony trisulfide

Blocking recombination centers by controlling the charge density of a sulfur vacancy in antimony trisulfide

Electronic Structure, Optical and Thermal Response of Lead-Free RbAuBr3 and RbAuBr4 Perovskites for Renewable Energy Applications

Density Functional Theory studies of structural, electronic and optical properties of Fluorine Doped Magnesium Hydride

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Electronic Structure, Optical and Thermal Response of Lead-Free RbAuBr₃ and RbAuBr₄ Perovskites for Renewable Energy Applications