The goal of this research program is to investigate doping and defects in novel semiconductor materials using advanced first-principles calculations such as hybrid functionals. Wide-bandgap semiconductors (WBGS; such as gallium nitride, gallium oxide, and boron nitride) are prime candidates for future technologies such as quantum information technology, high-voltage power-switching devices, and single-photon emitters. Other materials of interest include the halide perovskites, which have significant promise for energy applications. Further development of WBGS will require a greater understanding of these materials' properties, including how they adapt to operating conditions and how they are influenced by growth conditions. In particular, the effects of unintentional impurities and native defects require special attention. Moreover, exploiting the unique properties of these materials (such as the bright ground exciton state of the halide perovskites) will be greatly expedited with a fuller understanding of these issues. DFT will be used to calculate the properties of defects and dopants in these materials, understand the role they play in determining material properties, and determine how the affect device performance. We seek a bright and motivated postdoctoral researcher who is experienced working with density functional theory explore doping and defects in these novel materials systems.

References:

1. “Lone-Pair Stereochemistry Induces Ferroelectric Distortion and the Rashba Effect in Inorganic Halide Perovskites,” M. W. Swift and J. L. Lyons, arXiv:2308.02481 (2023). 

2. “Donor doping of corundum (AlxGa1−x)2O3,” D. Wickramaratne, J. B. Varley, and J. L. Lyons, Appl. Phys. Lett. 121, 042110 (2022).

3. “Prospects for n-type conductivity in cubic boron nitride,” M. E. Turiansky, D. Wickramaratne, J. L. Lyons, and C. G. Van de Walle, Appl. Phys. Lett. 119, 162105  (2021).