New Publication! S. Chae, , J. Lee, K. A. Mengle, J. T. Heron, and E. Kioupakis Appl. Phys. Lett. 114, 102104 (2019)

Abstract: Ultra-wide-band-gap (UWBG) semiconductors have tremendous potential to advance electronic devices as device performance improves superlinearly with the increasing gap. Ambipolar doping, however, has been a major challenge for UWBG materials as dopant ionization energy and charge compensation generally increase with the increasing bandgap and significantly limit the semiconductor devices that can currently be realized. Using hybrid density functional theory, we demonstrate rutile germanium oxide (r-GeO₂) to be an alternative UWBG (4.68 eV) material that can be ambipolarly doped. We identify Sb_Ge, As_Ge, and F_O as possible donors with low ionization energies and propose growth conditions to avoid charge compensation by deep acceptors such as V_Ge and N_O. On the other hand, acceptors such as Al_Ge have relatively large ionization energies (0.45 eV) due to the formation of localized hole polarons and are likely to be passivated by V_O, Ge_i, and self-interstitials. Yet, we find that the co-incorporation of Al_Ge with interstitial H can increase the solubility limit of Al and enable hole conduction in the impurity band. Our results show that r-GeO₂ is a promising UWBG semiconductor that can overcome current doping challenges and enable the next generation of power electronics devices.

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New Publication! S. Chae, K. Mengle, J. T. Heron & E. Kioupakis Appl. Phys. Lett. 113, 212101 (2018)

Abstract: We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that AsB antisites, boron-related defects such as VB, BAs, and Bi-VB complexes, and antisite pairs are the dominant intrinsic defects. Native BAs is expected to exhibit p-type conduction due to the acceptor-type characteristics of VB and BAs. Among the common impurities we explored, we found that C substitutional defects and H interstitials have relatively low formation energies and are likely to contribute free holes. Interstitial hydrogen is surprisingly also found to be stable in the neutral charge state. BeB, SiAs, and GeAs are predicted to be excellent shallow acceptors with low ionization energy (<0.03 eV) and negligible compensation by other point defects considered here. On the other hand, donors such as SeAs, TeAs SiB, and GeB have a relatively large ionization energy (∼0.15 eV) and are likely to be passivated by native defects such as BAs and VB, as well as CAs, Hi, and HB. The hole and electron doping asymmetry originates from the heavy effective mass of the conduction band due to its boron orbital character, as well as from boron-related intrinsic defects that compensate donors.

Full text available from Applied Physics Letters