Electronic structure, optical properties and Compton profiles of Bi2S3 and Bi2Se3

Sharma, Yog Raj; Srivastava, Pankaj; Dashora, Alpa; Vadkhiya, L.; Bhayani, M. K.; Jain, Rajesh; Jani, A. R.; Ahuja, B.L.

doi:10.1016/j.solidstatesciences.2011.11.025

Cited by 68 publications

(41 citation statements)

References 25 publications

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“…[68,69]. The present band and the density of states (DOS) profiles for Bi 2 S 3 agree with the earlier work [24]. It can be seen from Fig.…”

Section: Electronic Propertiessupporting

confidence: 91%

“…is the momentum matrix element. Similarly, we get the expression for the second order susceptibility [75]: [68] b Ref [69] c Ref [70] d Ref [71] e Ref [72] f Ref [24] g Ref [27] h Ref [23] ı Ref [22] Fig . 2 The total and projected density of states for Bi 2 S 3 that includes contributions of interband and intraband transitions to the second order susceptibility.…”

Section: Optical Propertiesmentioning

confidence: 99%

“…In the past, the structural and electronic properties of these compounds were analyzed in detail by different authors [23][24][25][26][27][28]. The valance electron density, electron band structure, and corresponding electronic density-of-states (DOS) of X 2 Y 3 (X = Bi, Sb and Y = S, Se) compounds using the density functional theory were studied by Caracas et al [23].…”

Section: Introductionmentioning

confidence: 99%

“…The valance electron density, electron band structure, and corresponding electronic density-of-states (DOS) of X 2 Y 3 (X = Bi, Sb and Y = S, Se) compounds using the density functional theory were studied by Caracas et al [23]. Sharma et al [24] computed the energy band, density of states and optical properties of orthorhombic Bi 2 S 3 and rhombohedral Bi 2 Se 3 using the gradient approximation (GGA) in the frame density functional theory. Sharma et al [25] investigated the structural, electronic and optical properties of the trigonal and orthorhombic phases of Bi 2 Se 3 using the density functional theory based on full-potential linearized augmented plane wave (LAPW) + local orbitals (lo).…”

Section: Introductionmentioning

confidence: 99%

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Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

et al. 2014

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The structural, mechanical, electronic, and optical properties of orthorhombic Bi 2 S 3 and Bi 2 Se 3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal coordinates are in very good agreement with the experimental findings. The elastic constants are obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factor, and Debye temperature of polycrystalline aggregates are derived, and the relevant mechanical properties are also discussed. Furthermore, the band structures and optical properties such as real and imaginary parts of dielectric functions, energy-loss function, the effective number of valance electrons, and the effective optical dielectric constant have been computed. We also calculated some nonlinearities for Bi 2 S 3 and Bi 2 Se 3 (tensors of elasto-optical coefficients) under pressure.

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“…[68,69]. The present band and the density of states (DOS) profiles for Bi 2 S 3 agree with the earlier work [24]. It can be seen from Fig.…”

Section: Electronic Propertiessupporting

confidence: 91%

Section: Optical Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

et al. 2014

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“…Synthesis and thermoelectric characterization of Bi2Te3 nanoparticles has been studied experimentally 7 . Yamini Sharma et al 8 have studied the electronic structure, optical properties and Compton profiles of Bi 2 S 3 and Bi 2 Se 3 . Oriented Bi 2 Se 3 nanoribbons film: Structure, growth, and photoelectric properties have been studied experimentally by Yuan Yu et al 9 .…”

Section: Introductionmentioning

confidence: 99%

Improved Electronic Structure and Optical Performance of Bi2Te3-xSex From First-principle Calculations Within TB-mBJ Exchange Potential

et al. 2017

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Using the first-principle calculations of density functional theory within the (FP-LAPW) method, we have investigated the structural, electronic and optical properties of Bi 2 Te 3-x Se x alloys with compositions x = 0, 1, 2 and 3 of Se. The generalized gradient approximation functional of Wu and Cohen (GGA-PBE) is used to calculate ground state structural parameters of Bi 2 Te 3-x Se x , which are in good agreement with theoretical and experimental data. The electronic band structures and optical constants have been improved with Tran-Blaha modified Becker-Johnson (TB-mBJ) parameterization scheme. Also, we have analyzed in detail the performance of dielectric function, refractive index, reflectivity and optical conductivity of these alloys. Our results show that Bi 2 Te 3-x Se x alloys are promising candidates for optoelectronic applications especially in the Infrared and visible fields. Bi 2 Te 3-x Se x materials have a direct band gap and can be tuned from 0.1706 eV to 0.7819 eV by varying In composition so emission was tunable from 1.58 to 7.26 micrometers (infrared field), in addition for their direct band gap and in view of their attractive optical properties such conductivity, absorption and reflectivity these materials is considered as promising materials for optoelectronic applications.

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The Origin of Optical Contrast in Sb₂Te₃‐Based Phase‐Change Materials

Martı́nez

Ning

et al. 2019

Physica Status Solidi (b)

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The optical contrast between the crystalline and amorphous forms of phase‐change materials (PCMs) is so marked as to make it ideal for data storage. Various explanations have been given, including smearing of bands, changes in the local structural order and bonding, and resonant bonding. A consensus has not been reached. Herein, the dielectric function of crystalline and amorphous Sb2Te3, a topological insulator and prototype PCM, is studied using density functional theory and ellipsometry measurements; an expression for interplay between the crystalline electric field and the spin–orbit interaction on the valence band orbitals is derived. It is found that the crystalline electric field and spin–orbit interaction are responsible for this difference and the unusually large refractive index in the crystalline phase. Upon amorphization, a second‐order electronic phase transition is induced by the spin–orbit interaction's effect on the pz orbitals. This mechanism explains how a substantial optical gap can open in systems that have a small electronic band gap.

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Electronic structure, optical properties and Compton profiles of Bi2S3 and Bi2Se3

Cited by 68 publications

References 25 publications

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

Improved Electronic Structure and Optical Performance of Bi2Te3-xSex From First-principle Calculations Within TB-mBJ Exchange Potential

The Origin of Optical Contrast in Sb₂Te₃‐Based Phase‐Change Materials

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Electronic structure, optical properties and Compton profiles of Bi2S3 and Bi2Se3

Cited by 68 publications

References 25 publications

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

Improved Electronic Structure and Optical Performance of Bi2Te3-xSex From First-principle Calculations Within TB-mBJ Exchange Potential

The Origin of Optical Contrast in Sb2Te3‐Based Phase‐Change Materials

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The Origin of Optical Contrast in Sb₂Te₃‐Based Phase‐Change Materials