Thermoelectric Properties of Doped-Cu₃SbSe₄ Compounds: A First-Principles Insight

Area of Science:

• Materials Science
• Solid-State Physics
• Computational Chemistry

Background:

• Cu3SbSe4 is a promising thermoelectric material.
• Understanding doping effects is crucial for optimizing thermoelectric performance.

Purpose of the Study:

• To systematically investigate the impact of substitutional doping on the electronic structure and transport properties of Cu3SbSe4.
• To identify dopant elements that can enhance thermoelectric parameters.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Boltzmann semiclassical transport theory.
• Systematic investigation of Cu3Sb1-xMxSe4 (M = Al, Ga, In, Tl, Si, Ge, Sn, Pb, P, As, Bi).

Main Results:

• Doping with IIIA and IVA elements increases hole carrier concentration and electrical conductivity.
• Bismuth (Bi) doping is effective for achieving high Seebeck coefficients (S).
• Changes in thermoelectric parameters correlate with modifications to the electronic band structure near the Fermi level.

Conclusions:

• Substitutional doping offers a viable strategy to tune the electronic structure and enhance thermoelectric properties of Cu3SbSe4.
• The findings provide insights for designing novel thermoelectric materials with improved performance.