DFT + U study of electronic and optical properties of Cu3TMTe4: TM = V, Nb, Ta with incorporation of SOC

Lalroliana, Bernard; Lalmuanchhana,; Lalhriatzuala,

doi:10.1016/j.matpr.2023.01.197

Cited by 2 publications

(1 citation statement)

References 51 publications

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“…In general, the dielectric function

\epsilon (\omega

), which describes the interaction of photons and electrons, explains the linear response of a test sample to EM waves. [ 36,48,49 ] And the charge carrier recombination rate, which impacts the overall performance of optoelectronic devices, is determined by the static value of the dielectric function. [ 50 ] To obtain the real part of the dielectric function

\epsilon _1(\omega

), we use the Kramer–Kronig relations [ 51 ] and the imaginary part of the dielectric function

\epsilon _2(\omega

) can be computed by employing the momentum matrix elements between the occupied and unoccupied wave functions.…”

Section: Resultsmentioning

confidence: 99%

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Celestine,

Zosiamliana,

Gurung

et al. 2023

Advcd Theory and Sims

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By means of the study of the first principles within the framework of density functional theory, the inorganic metal halide perovskite CsGeX3 (X = Cl, Br, and I) is thoroughly investigated for its potential application in the field of green energy harvest. The structural, electronic, optical, mechanical, and piezoelectric properties have been calculated. Herein, the computed electronic properties reveal a direct bandgap semiconducting nature with electronic bandgap E = 2.01, 1.38, and 0.85 eV for X = Cl, Br, and I, respectively. Since the most prominent absorption peak falls within the vis–UV region, this implies that they are the potential candidates for photovoltaic applications. To check and verify the thermal stability, the MD simulation was performed with time steps up to 5 ps. The highest piezoelectric coefficient values are 0.731, 1.829, and 12.48 C m−2 for X = Cl, Br, and I, respectively. The higher piezoelectric responses indicate the signature of the efficient energy materials for energy harvest through electromechanical processes.

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“…In general, the dielectric function

\epsilon (\omega

\epsilon _1(\omega

), we use the Kramer–Kronig relations [ 51 ] and the imaginary part of the dielectric function

\epsilon _2(\omega

) can be computed by employing the momentum matrix elements between the occupied and unoccupied wave functions.…”

Section: Resultsmentioning

confidence: 99%

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Celestine,

Zosiamliana,

Gurung

et al. 2023

Advcd Theory and Sims

View full text Add to dashboard Cite

show abstract

Ab initio prediction of half-metallicity, stability and reconstruction in Cu3TaTe4 (1 0 0) surface

Lalroliana,

Lalmuanchhana,

Lalhumhima

et al. 2023

Computational Materials Science

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DFT + U study of electronic and optical properties of Cu3TMTe4: TM = V, Nb, Ta with incorporation of SOC

Cited by 2 publications

References 51 publications

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Ab initio prediction of half-metallicity, stability and reconstruction in Cu3TaTe4 (1 0 0) surface

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DFT + U study of electronic and optical properties of Cu3TMTe4: TM = V, Nb, Ta with incorporation of SOC

Cited by 2 publications

References 51 publications

A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Ab initio prediction of half-metallicity, stability and reconstruction in Cu3TaTe4 (1 0 0) surface

Contact Info

Product

Resources

About

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications