Computational Approaches to Defects and Doping in Non-Ideal Semiconductors

To account for the complexities of real functional materials, we are developing computational approaches for the first-principles prediction of the defect and doping properties in highly nonideal semiconductor materials. These issues include nonequilibrium growth and process conditions, disorder, and off-stoichiometry resulting from impurities interacting with defects. Application areas include nitride-oxide solid solutions [1], Fermi level engineering in Ga₂O₃ [2], and transition metal oxides for solar thermochemical hydrogen production [3].

[1] J. Pan, J. Cordell, G.J. Tucker, A.C. Tamboli, A. Zakutayev, S. Lany, “Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN₂:O “, Adv. Mater. 1807406 (2019). DOI: 10.1002/adma.201807406

[2] A. Goyal, A. Zakutayev, V. Stevanovic, S. Lany, “Computational Fermi level engineering and doping-type conversion of Mg:Ga₂O₃ via three-step synthesis process“, J. Appl. Phys. 129, 245704 (2021). DOI: 10.1063/5.0051788

[3] S.L. Millican, J.M. Clary, C.B. Musgrave, S. Lany, “Redox defect thermochemistry of FeAl2O4 hercynite in water-splitting from first principles methods” (unpublished)