First principle studies on the structural and optoelectronic properties of boron antimonide: A promising candidate for photovoltaic applications

Tiwari, Vikas; Mal, Indranil; Agnihotri, Suneet Kumar; Samajdar, Dip Prakash

doi:10.1016/j.mssp.2020.105505

Cited by 10 publications

(3 citation statements)

References 38 publications

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“…It should be noted that the value (0.52 eV) of Eg reported by Das et al [6] for BSb material required another experimental confirmation. Thus because a very higher theoretical values: 1.278 (1.096), 0.997 and 1.24 eV were reported by Benchehima et al [4], Tiwari and co-authors [5], and Ge et al [7], respectively.…”

Section: Introductionmentioning

confidence: 70%

“…Using FP-LAPW basis sets in the DFT with the Modifid Becke Johnson (m-BJ) exchange correlation potential, Tiwari et al [5], have very recently studied the optoelectronic properties of zincblende BSb compound. They found that BSb material could be very useful for realizing solar cells with better energy conversion efficiency (13.76% for BSb semiconducting material compared to 7.87% for the silicium).…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys

Mezouar

Bioud

Rekab-Djabri

et al. 2022

Annals of West University of Timisoara - Physics

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The present work aims to predict the elastic constants and other significant properties of ordered BxAl1-xSb (0 ≤ x ≤ 1) ternary semiconducting alloys. We report the initial results of the elastic stiffness constants, the bulk modulus, the aggregate shear modulus, the Cauchy ratio, the aggregate Young’s modulus, the Born ratio, the isotropy factor, the fracture toughness and the longitudinal, transverse and average sound velocities. The Debye temperature and the melting point were also predicted using two different empirical expressions. Except the Cauchy ratio, which decreases with enhancing boron content x, all other physical quantities of BxAl1-xSb alloys increase gradually and monotonically with increasing of boron concentration x in the range 0-1. Our obtained data for BSb and AlSb binary semiconducting compounds are discussed and analyzed in comparison with experimental and other theoretical values of the literature. Generally, our data for BSb and AlSb are in good agreement with other results reported previously in literature. Indeed, our obtained value (335.82 K) of the Debye temperature for AlSb compound overestimates the result (328.6 K) reported by Salehi et al. by around 2.03%, while that (1520 K) of the melting point for BSb overestimates the result (1500 K) reported recently by Bioud et al. by around 1.34%. Furthermore, to the best of our knowledge, no theoretical or experimental data were reported in the literature on the elastic constants and other properties for BxAl1-xSb alloys to compare with them.

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Section: Introductionmentioning

confidence: 70%

Section: Introductionmentioning

confidence: 99%

Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys

Mezouar

Bioud

Rekab-Djabri

et al. 2022

Annals of West University of Timisoara - Physics

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“…where ε 1 (ω) and ε 2 (ω) are the real and imaginary parts of the complex dielectric function ε(ω), respectively. The peak of the optical absorption coefficient is located in the UV region, up to 10 6 cm −1 (see figure 5), which is greater than BSb and other materials with similar structures [38]. Tensile strain causes a small increase in the optical absorption coefficient in the visible region but causes a concomitant decrease in the UV region.…”

Section: Optical Absorptionmentioning

confidence: 87%

Strain-tunable electronic structure, optical and thermoelectric properties of BAs

Yu,

Li,

Wei

et al. 2024

Phys. Scr.

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Strain engineering stands as a reliable method for tailoring the physicochemical properties of materials to achieve desired performance. However, the effects of strain on the physicochemical properties of BAs remain unclear, impeding the comprehensive understanding of its practical performance. Here, employing first-principles calculations coupled with semiclassical Boltzmann transport theory, we investigate the dynamic stability, mechanical stability, electronic structure, and thermoelectric properties of cubic boron arsenide (BAs) under various strains. The results demonstrate that BAs maintains excellent stability throughout the triaxial strain range. The electronic structure of BAs is less affected by strain. Young's modulus and Poisson's ratio show a corresponding linear increase when the compression strain increases. The optical absorption coefficient in the visible region of BAs under tensile strain showed an overall increasing trend, and the optical absorption coefficient in the visible wavelength region of BAs under 5% tensile strain was as high as 2×105 cm-1. The thermoelectric properties of BAs under tensile strain have been improved, and the ZT value of BAs under 5% tensile strain at 1500 K has been increased to 0.6. The research findings address the gaps in understanding the properties of BAs under strain and provide theoretical support for its applications in the fields of thermoelectrics and optoelectronics.

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Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X = Zr, Hf) for optoelectronic applications

Khalil,

Hussain,

Raza

et al. 2024

J Mol Model

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First principle studies on the structural and optoelectronic properties of boron antimonide: A promising candidate for photovoltaic applications

Cited by 10 publications

References 38 publications

Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys

Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys

Strain-tunable electronic structure, optical and thermoelectric properties of BAs

Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X = Zr, Hf) for optoelectronic applications

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First principle studies on the structural and optoelectronic properties of boron antimonide: A promising candidate for photovoltaic applications

Cited by 10 publications

References 38 publications

Theoretical Prediction of Mechanical Properties of BxAl1−xSb Ternary Semiconducting Alloys

Theoretical Prediction of Mechanical Properties of BxAl1−xSb Ternary Semiconducting Alloys

Strain-tunable electronic structure, optical and thermoelectric properties of BAs

Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X = Zr, Hf) for optoelectronic applications

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Product

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Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys

Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys