Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

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Summary The structural, electronic, and thermoelectric transport properties of two‐dimensional (2D) NiO2 are investigated with the help of combined density functional theory and semi‐classical Boltzmann transport equations. Formation energy and phonon dispersion are in support of the chemical and dynamical stability of NiO2. Calculations reveal the semiconducting nature of the monolayer with indirect band‐gap of 1.65 eV. Based on the electronic band structure, the variation of transport properties with chemical potential (μ) at different temperatures (300, 500, and 700 K) are explored. Elastic constant, deformation potential constants, and effective masses are calculated to obtain the exact value of relaxation time and mobility of charge carriers at different temperatures. The maximum value of Seebeck coefficient and electrical conductivity is −2674 μVK−1 and 9.92 × 105 Sm−1, respectively, while the peak value of electronic thermal conductivity is 7.22 Wm−1 K−2 leading to ZT of 0.506. The transport properties indicate that the monolayer can be used efficiently for collective response of transport properties.

\frac{ℏ^{2}}{\frac{\partial^{2} E}{\partial k^{2}}}

. According to this relation, the effective mass of both type of carriers depends on the curvature of the bands.…”

Section: Resultsmentioning

confidence: 99%

{Δ𝐸}_{𝑓} ꞊ ([], E {({NiO}_{2})}^{2D} goodbreak- italicnE {(Ni)}^{FCC} goodbreak- italicnE {(O_{2})}^{monoclinic}) / n_{(total)}

Section: Resultsmentioning

confidence: 99%

Section: Stability and Phonon Dispersionmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

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Thermoelectric investigation of transition metal oxide NiO ₂ : A first principles study

Wani

Rani

Sharopov

et al. 2022

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“…The zT of 1.0 has only 10% Carnot efficiency, and increasing the value of zT to 4 can get a Carnot efficiency of about 30%, which is equivalent to home refrigeration. [8][9][10][11] However, it is still a huge challenge to increase the value of zT to 4. 12 The κ L is an important condition for judging whether a material has excellent TE properties.…”

Section: Introductionmentioning

confidence: 99%

Low lattice thermal conductivity and high figure of merit in n‐type doped full‐Heusler compounds X ₂ YAu (X = Sr, Ba; Y = as, Sb)

Wang

Dai

Wang

et al. 2021

As a new type of thermoelectric (TE) material, full-Heusler compounds have aroused widespread interest, for its ultralow lattice thermal conductivity. The first-principles calculations and Boltzmann transport theory are used to study the TE transport properties of n-type doped full-Heusler compounds X 2 YAu (X = Sr, Ba; Y = As, Sb). At room-temperature, the calculated lattice thermal conductivities are 1.02, 0.89, 0.79, and 0.53 W/mK for Sr 2 AsAu, Ba 2 AsAu, Sr 2 SbAu, and Ba 2 SbAu, respectively. The ultralow κ L is mainly by the extremely low υ q and relatively high 1=τ q . By combining the calculated TE transport coefficients, we get the excellent dimensionless TE figure of merit zT of X 2 YAu (X = Sr, Ba; Y = As, Sb). The calculated zT of Sr 2 AsAu, Ba 2 AsAu, Sr 2 SbAu, and Ba 2 SbAu are 0.89, 0.59, 1.55, 0.87 at 300 K and 3.35, 2.15, 4.45, 2.91 at 700 K, which indicate that X 2 YAu (X = Sr, Ba; Y = As, Sb) are potential and excellent TE materials.

SiH monolayer : A promising two‐dimensional thermoelectric material

Wani

Rani

Dhiman

et al. 2022

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Summary Stability and dynamics of structure, mechanical and thermoelectric properties of SiH monolayer have been reported in this work. After confirming the stability apprehensions, electronic structure calculations present the SiH as an indirect semiconducting monolayer with a bandgap of 2.19 eV. Calculations on elastic constant, deformation potential constant, effective mass, relaxation time, and mobility of charge carriers have been done to get the exact value of thermoelectric parameters. We analysed the variation of Seebeck coefficient, electrical conductivity and electronic thermal conductivity with respect to chemical potential at different temperatures and found that the high value of Seebeck coefficient and electrical conductivity along with low electronic thermal conductivity leads to a high value of ZeT ꞊ 2.185. SiH monolayer is being reported for the first time as a thermoelectric material and calculated thermoelectric properties show that SiH monolayer can be used efficiently in the field of thermoelectricity.