Electronic, Elastic, and Thermoelectric Properties of Bulk CdX (X = S, Se, and Te) Binary Semiconductors from First‐Principles Approaches

Abstract

The electronic, mechanical, and thermoelectric properties of the bulk II–VI binary semiconductors CdX (X = S, Se, and Te) are investigated using first‐principles approaches based on density functional theory (DFT). Calculations for both the zinc‐blende and wurtzite phases of these semiconductors have been performed. The calculated lattice constants, energy band structures, and elastic properties agree with previous theoretical works. According to the results, these semiconductors have low lattice thermal conductivities of about 3–4.5 W m−1 K−1 at room temperature. At high temperatures, p‐type CdX (X = S, Se, and Te) semiconductors outperform n‐type semiconductors in thermoelectric performance.