Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4

Abstract

The kesterite Cu2ZnGeS4 (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 µV·K−1. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material.

Oxygen Aspects in the High-Pressure and High-Temperature Sintering of Semiconductor Kesterite Cu2ZnSnS4 Nanopowders Prepared by a Mechanochemically-Assisted Synthesis Method

“…The quaternary sulfide Cu 2 ZnSnS 4 (kesterite), or any member of the related substitutional derivatives (e.g., Se for S or Ge for Sn), is an outstanding direct semiconductor considered for the next generation of affordable and environmentally friendly photovoltaic (PV) cells to replace (for well-grounded reasons) widely utilized Si (various forms of silicon), CdTe (cadmium telluride), halide perovskites, CIGS (copper indium gallium diselenide), and a few other contenders [ 1 , 2 , 3 , 4 ]. Kesterite’s bandgap (tuned in the range 1.4–1.6 eV) and high light absorption coefficient (ca.…”

A large magnetocaloric effect and thermoelectric properties of anti-perovskite SnMn3N material: a DFT study and monte carlo simulation

“…where; A is given by this equation, see [61,62]: The symbol (θ D ) represents the Debye temperature, while γ denotes the Grüneisen parameter. The variable (V) corresponds to the volume per atom, (n) represents the number of atoms present in the primitive unit cell, and (m) signifies the average atomic mass of all atoms constituting the crystal The Lattice a thermal conductivity (κ L ) shown in figure 11, decreases as the temperature increases.…”

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl2HgGeSe4 Crystal

“…Quaternary copper-bearing sulfides and selenides of Cu 2 B II D IV X 4 type (B II represents zinc, cadmium, and mercury; D IV is silicon, germanium, or tin; while X stands for sulfur and selenium) attract enormous attention during the recent two decades from engineering and scientific outlooks because they feature numerous prospective practical applications. Many sulfides and selenides of Cu 2 B II D IV X 4 type demonstrate p-conductivity with band gap values being in the energy range of 1.0–1.56 eV, significant absorption coefficient values exceeding 10 4 cm –1 , rather big conversion power, etc. − The above physicochemical properties make the Cu 2 B II D IV X 4 -type chalcogenides, in many cases, germanium-containing sulfides and selenides, very attractive compounds for practical use as effective absorbers for new-generation photovoltaic thin-film solar cell technologies, − prospective thermoelectric materials, − photocatalysts of conversion reactions, and semiconductors with promising electrical transport properties. , Many Cu 2 B II D IV X 4 -type compounds crystallize in noncentrosymmetric structures; therefore, they attract attention as efficient nonlinear optical semiconductors . The important advantage of Cu 2 B II D IV X 4 -type chalcogenides is that a number of their physical and chemical properties, in particular, photovoltaic, transport, and thermoelectric behaviors, can be efficiently tuned to gain wishful technological magnitudes through doping them with other atoms, , synthesis of solid solutions, − formation of peculiar point vacancies and intrinsic defects, ,− changing the dimensions of the crystals to nanosize values by formation of nanocrystals with controlled compositions, , nanowire arrays, , and nanorods .…”

“…Many sulfides and selenides of Cu 2 B II D IV X 4 type demonstrate p-conductivity with band gap values being in the energy range of 1.0–1.56 eV, significant absorption coefficient values exceeding 10 4 cm –1 , rather big conversion power, etc. 1 − 11 The above physicochemical properties make the Cu 2 B II D IV X 4 -type chalcogenides, in many cases, germanium-containing sulfides and selenides, very attractive compounds for practical use as effective absorbers for new-generation photovoltaic thin-film solar cell technologies, 12 − 15 prospective thermoelectric materials, 16 − 18 photocatalysts of conversion reactions, 19 and semiconductors with promising electrical transport properties. 20 , 21 Many Cu 2 B II D IV X 4 -type compounds crystallize in noncentrosymmetric structures; therefore, they attract attention as efficient nonlinear optical semiconductors.…”