A first-principles study of the electronic, optical, and transport properties of novel transition-metal dichalcogenides

Gul, Banat; Khan, Muhammad Salman; Ahmad, Bashir; Rahaman, Mostafizur; Lolika, Paride O.; Guenez, Wafa; Ahmad, Hijaz

doi:10.1039/d3ma00398a

Cited by 9 publications

(2 citation statements)

References 45 publications

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“…The possibility of several vibration modes increases with temperature, leading to an increase in vibration entropy. Temperature and vibrational entropy frequently have a nonlinear type of relationship [59]. Furthermore, when temperature rises, classical statistical mechanics becomes more significant, whereas quantum statistical effects become less important, explaining the non-linear increase in entropy.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

Salman Khan,

Gul,

Benabdellah

et al. 2024

Phys. Scr.

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Ternary chalcogenides are often studied for their remarkable heat resistance and flexible optical properties. We used the well-known density functional theory and examine the complicated connections between the various physical features of the exclusive GePtCh (Ch = S, Se, and Te) ternary chalcogenides. The valence band is formed by the hybridization of the Ge-s/p/d, Pt-s/p/d, and s-p, se-p, and Te-p orbitals in the energy range of -6.0 eV to 0 eV. The materials under consideration are confirmed as indirect bandgap materials with estimated energy gaps of 1.3 eV, 0.8 eV, and 0.2 eV, respectively. By substituting Se and Te for S reduced the bandgap in these materials. The complex dielectric function's components, absorption coefficients, real optical conductivity, energy loss functions, refractive index, reflectivity, and extinction coefficient, are studied and examined to identify their potential use in optoelectronic applications. The thermodynamic parameters of these ternary systems are calculated by employing the quasi-harmonic Debye model. The materials are suitable for thermoelectric applications, as evidenced by their considerable and outstanding thermoelectric properties. Among the materials, GePtTe possessed the highest absorption, indicating that it is a suitable material for the use in optoelectronic applications.

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Section: Thermodynamic Propertiesmentioning

confidence: 99%

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

Salman Khan,

Gul,

Benabdellah

et al. 2024

Phys. Scr.

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“…There are two different kinds of transitions: intra-band and inter-band. Because transitions within the band gap give semiconductor materials their metallic property, inter-band transitions are significant whereas intra-band transitions are ignored [63,64]. Optical properties are often obtained from the complex dielectric, represented as ε(ω) = ε 1 (ω) + iε 2 (ω).…”

Section: Optical Propertiesmentioning

confidence: 99%

Exploring the electronic, optical, and thermoelectric features of BaXCu₃Se₄ (X = In, Tl) quaternary chalcogenides: first-principles study

Mohamed,

Gul,

Salman Khan

et al. 2024

Phys. Scr.

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The tunable optical characteristics and superior thermal stability of Indium and Thallium-based quaternary chalcogenides are significant. We studied the intricate relationship between the optoelectronic, and thermoelectric features of notable BaXCu3Se4 (X = In, Tl) quaternary chalcogenides. Both the maximum of the valence band and conduction band coincide at the Γ-point, confirming these materials as direct band gap materials. By substituting Indium for thallium, the calculated band gap decreases from 0.71 eV to 0.53 eV. These anions have a considerable impact and contribute to a decrease in the energy gap via valence electrons. Partially filled d orbitals of copper play an important role in electronic states at the Fermi level. The components of the complex dielectric function, as well as other important optical parameters, are examined and analyzed to identify their potential use in optoelectronic applications. The ε1(ω) becomes negative at 6.32 eV, suggesting that the medium is reflecting all of the incident light. Thallium affects the absorption spectrum because it changes the density of states and electronic transitions. The absorption spectra indicated that the material absorbs in the visible and near-UV parts of the spectrum, which is fascinating and might have applications in optoelectronics. The investigated materials are suitable for thermoelectric devices as evidenced by significant and notable thermoelectric properties. Because the Seebeck coefficient is negative, most charge carriers, typically electrons, flow from the higher temperature area to the lower temperature region. At both low and high temperatures, thallium is accountable for BaTlCu3Se4's higher thermal conductivity than BaInCu3Se4 material.

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First-principles study of the electronic structure, optical, thermodynamic, and thermoelectric nature in MgACu3Se4 (A = Sc, Y) semiconductors

Khan,

Gul,

Benabdellah

et al. 2024

Opt Quant Electron

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A first-principles study of the electronic, optical, and transport properties of novel transition-metal dichalcogenides

Abstract: Transition-metals dichalcogenides have great potential to be used as photoconductors and in optoelectronic devices. Using density functional theoretical calculations, we investigated the electronic structural, optical, and thermoelectric properties of Tungsten-based...

Cited by 9 publications

References 45 publications

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

Exploring the electronic, optical, and thermoelectric features of BaXCu₃Se₄ (X = In, Tl) quaternary chalcogenides: first-principles study

First-principles study of the electronic structure, optical, thermodynamic, and thermoelectric nature in MgACu3Se4 (A = Sc, Y) semiconductors

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A first-principles study of the electronic, optical, and transport properties of novel transition-metal dichalcogenides

Abstract: Transition-metals dichalcogenides have great potential to be used as photoconductors and in optoelectronic devices. Using density functional theoretical calculations, we investigated the electronic structural, optical, and thermoelectric properties of Tungsten-based...

Cited by 9 publications

References 45 publications

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

Exploring the electronic, optical, and thermoelectric features of BaXCu3Se4 (X = In, Tl) quaternary chalcogenides: first-principles study

First-principles study of the electronic structure, optical, thermodynamic, and thermoelectric nature in MgACu3Se4 (A = Sc, Y) semiconductors

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Exploring the electronic, optical, and thermoelectric features of BaXCu₃Se₄ (X = In, Tl) quaternary chalcogenides: first-principles study