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Structural, opto-electronic, and transport properties of $HgSc_{2}S_{4}$ and $HgSc_{2}Se_{4}$ spinel compounds based on density functional theory
| Content Provider | Scilit |
|---|---|
| Author | Khan, Muhammad Aslam Alburaih, Huda Abdulrahman Niaz, Shanawer Noor, Naveed Ahmad Dahshan, Alaa Yakout, H. A. |
| Copyright Year | 2021 |
| Description | Journal: Physica Scripta In this work, we use the first-principles calculations to probe the electronic structure, optical and transport properties of the spinels $HgSc_{2}S_{4}$ and $HgSc_{2}Se_{4}$. We find that the systems are energetically and mechanically stable in cubic phase due to calculated values of high enthalpy formation energy and elastic constant, respectively. Interestingly, both $HgSc_{2}S_{4}$ and $HgSc_{2}Se_{4}$ spinels possesses a direct band gap nature with a small gap of 0.95 eV and 0.45 eV. Additionally, a strong optical absorption appears for both $HgSc_{2}S_{4}$ and $HgSc_{2}Se_{4}$ spinels are below 4.0 eV, which make them promising for solar cells applications. Finally, the figure of merit (ZT), power factor, Seebeck coefficient, and electrical and thermal conductivity of thermoelectric properties are investigated using the BoltzTrap code. |
| Related Links | https://iopscience.iop.org/article/10.1088/1402-4896/ac2da8/pdf |
| ISSN | 00318949 |
| e-ISSN | 14024896 |
| DOI | 10.1088/1402-4896/ac2da8 |
| Journal | Physica Scripta |
| Issue Number | 12 |
| Volume Number | 96 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 2021-10-07 |
| Access Restriction | Open |
| Subject Keyword | Journal: Physica Scripta |
| Content Type | Text |
| Resource Type | Article |
| Subject | Atomic and Molecular Physics, and Optics Mathematical Physics Condensed Matter Physics |
