First principles study of electronic structure and thermoelectric transport in tin selenide and phase separated tin selenide–copper selenide alloy

Das, Anish; Kumar, Aparabal; Banerji, P.

doi:10.1088/1361-648x/ab7ad8

Cited by 13 publications

(9 citation statements)

References 63 publications

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“…The direct band gap, or the optical gap, is 0.87 eV which occurs at k= (0.00, 0.00, 0.33) along the Z-Γ direction. The magnitudes of both indirect and direct gaps are underestimated compared to the experiment (where the indirect and direct band gaps are 0.989 eV and 1.238 eV, respectively 19 ), consistent with the previous calculations 20,21 . VBM is contributed to mainly by the Se 4p y states, while the main contributions of CBM are found in the Sn 5p x , 5p z states 22 .…”

Section: Resultssupporting

confidence: 89%

Enhancement of the Seebeck Coefficient of C doped SnSe: First Principles Study

2022

Sci. Tech. Dev. J.

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The effect of C dopant on the electronic structure and thermoelectric properties of SnSe has been studied using density functional theory (DFT) and by solving the Boltzmann transport equation (BTE). We found that the substitution of C into the Sn site creates a strongly localized defect state with a sharp density for the state peak. This strong modification of band structure reduces the band gap from 0.61 eV to 0.42 eV. It was found that the maximal Seebeck coefficient can be enhanced up to 17.1% and the maximal temperature reduces from 525 K to 280 K. These behaviors can be understood using the Mott equation and Goldsmid -Sharp relation.

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Section: Resultssupporting

confidence: 89%

Enhancement of the Seebeck Coefficient of C doped SnSe: First Principles Study

2022

Sci. Tech. Dev. J.

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“…[ht] The band gap in the layered 3D Pnma crystal is 0.71 eV, a value relatively close to the experimental indirect band gap (0.9 eV) and is in the same range as values reported in previous works [32]. The band structure of the Sn 4 Se 4 nanowire clearly evidences a direct band gap of 1.49 eV at Z point which should allow optical and resonant transitions in the near IR at about 830 nm.…”

Section: Electronic Band Structuressupporting

confidence: 87%

Vibrational and electronic structures of tin selenide nanowires confined inside carbon nanotubes

et al. 2022

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“…Therefore, investigating the effect of alloying elements on the transport properties is of immense importance to the study of the thermal conductivity of alloys [15][16][17]. This paper provides a theoretical basis and data support for the alloy composition design of ultra-high-strength steels used under conditions involving high strain rates [18][19][20].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of Thermal and Electrical Transport Properties of bcc and fcc Dilute Fe–X (X = Al, Co, Cr, Mn, Mo, Nb, Ni, Ti, V, and W) Binary Alloys

Lin

Chong

Ding

et al. 2021

Metals

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The adiabatic shear sensitivity of ultra-high-strength steels is closely related to their thermal conductivity. Therefore, it is essential to investigate the effects of alloying elements on the thermal conductivity of ultra-high-strength steel. In this study, the variation in the scattering behavior of electrons with respect to temperature and the mechanism of three-phonon scattering were considered for obtaining the contributions of electrons and phonons, respectively, to the thermal conductivity of alloys while solving the Boltzmann transport equation. By predicting the effect of ten alloying elements on the electronic thermal conductivity (κe), it was found that, at 1200 K, the doping of iron with Ni and Cr endowed iron with κe values of 24.9 and 25.7 W/m K, respectively. In addition, the prediction for the lattice thermal conductivity (κL), which was performed without considering point defect scattering, indicated that elements such as Al, Co, Mn, Mo, V, and Cr demonstrate a positive effect on the lattice thermal conductivity, with values of 3.6, 3.7, 3.0, 3.1, 3.9, and 3.8 W/m K, respectively. The contribution of κL is only 5–15% of the total thermal conductivity (κtotal). The alloying elements exhibited a similar effect on κtotal and κe. Δκi; the change in thermal conductivity with respect to κ0 owing to the alloying element i was evaluated according to the total thermal conductivity. These values were used to understand the effect of the concentration of alloying elements on the thermal conductivity of iron. The Δκi values of Ni, Co, and W were 6.44, 6.80, and 6.06, respectively, indicating a reduction in the thermal conductivity of iron. This paper provides theoretical guidance for the design of ultra-high-strength steels with a high thermal conductivity.

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First principles study of electronic structure and thermoelectric transport in tin selenide and phase separated tin selenide–copper selenide alloy

Cited by 13 publications

References 63 publications

Enhancement of the Seebeck Coefficient of C doped SnSe: First Principles Study

Enhancement of the Seebeck Coefficient of C doped SnSe: First Principles Study

Vibrational and electronic structures of tin selenide nanowires confined inside carbon nanotubes

First-Principles Calculations of Thermal and Electrical Transport Properties of bcc and fcc Dilute Fe–X (X = Al, Co, Cr, Mn, Mo, Nb, Ni, Ti, V, and W) Binary Alloys

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