Affiliation:
1. Physics Department Rabigh College of Science and Arts King Abdulaziz University P. O. Box 344 Rabigh 21911 Saudi Arabia
2. Physics Department Faculty of Science King Abdulaziz University P. O. Box 80203 Jeddah 21589 Saudi Arabia
3. Department of Physics University Institute of Sciences Chandigarh University Mohali Punjab 140413 India
4. Department of Physics Panjab University Chandigarh 160014 India
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.
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials