Intrinsic point defects and the n - and p -type dopability of the narrow gap semiconductors GaSb and InSb
| Autor: | John Buckeridge, David O. Scanlon, C. R. A. Catlow, Tim D. Veal |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Coupling
Range (particle radiation) Materials science Condensed matter physics 02 engineering and technology Narrow-gap semiconductor 021001 nanoscience & nanotechnology 01 natural sciences Crystallographic defect Condensed Matter::Materials Science Ionization 0103 physical sciences Density functional theory Physics::Chemical Physics 010306 general physics 0210 nano-technology Fermi Gamma-ray Space Telescope |
| Zdroj: | Physical Review B. 100 |
| ISSN: | 2469-9969 2469-9950 |
| Popis: | The presence of defects in the narrow gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory (DFT)-based calculations of the properties of intrinsic point defects in the two systems, including spin-orbit coupling effects, which influence strongly their band structures. With the hybrid DFT approach adopted, we obtain excellent agreement between our calculated band dispersions and structural, elastic, and vibrational properties and available measurements. We compute point defect formation energies in both systems, finding that antisite disorder tends to dominate, apart from in GaSb under certain conditions, where cation vacancies can form in significant concentrations. Calculated self-consistent Fermi energies and equilibrium carrier and defect concentrations confirm the intrinsic n- and p-type behavior of both materials under anion-rich and anion-poor conditions. Moreover, by computing the compensating defect concentrations due to the presence of ionized donors and acceptors, we explain the observed dopability of GaSb and InSb. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|