Abstract:
The current study aimed to comprehensively investigate structural, electronic, optical and transport properties of quaternary semiconductor CuZn(2)AS(4) (CZAS; A= Al, Ga and In) nanocrystals (NCs). Based on energy considerations, the stannite structure (I-42m; No. 121) is found to be more stable than the kesterite (I-4; No. 82) and wurtzite (P6(3)mc; No. 186) type structures. By means of hybrid functional calculations, these nanocrystals have direct band gap of 0.81-1.71 eV with a high absorption coefficient of >10(4) cm(-1), which are well-suited for use in solar energy-conversion applications. Some of the latest advances in applications of these nanocrystals in thermoelectric applications are also highlighted in the current study. It is observed that transport coefficients of these materials are found to be nearly direction independent and isotropic. All three samples are p-type conductors at room temperature. Especially, the Seebeck coefficient of CuZn2AlS4 is even larger than that of CuZn2GaS4 and CuZn2InS4 under the studied carrier concentration and temperature region. The maximum figure of merit (ZT) reaches 0.982 (0.977), 0.984 (0.974) and 0.53 (0.955) for p-type (n-type) CuZn2AlS4, CuZn2GaS4, and CuZn2InS4, respectively, at 300 K. The high Seebeck coefficients, high figure of merit and low thermal conductivities make these systems good candidates for high-efficiency thermoelectric conversion applications.
