Abstract
Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however, some materials exhibiting a single perovskite structure have been known to yield bandgaps above 3.4 eV, such as BaZrO3. In this work, we propose two materials to be added to the family of UWBG semiconductors: Ba2CaTeO6 exhibiting a double perovskite structure and Ba2K2Te2O9 with a triple perovskite structure. Using first-principles hybrid functional calculations, we predict the bandgaps of all the studied systems to be above 4.5 eV, with strong optical absorption in the ultraviolet region. Furthermore, we show that holes have a tendency to get trapped through lattice distortions in the vicinity of oxygen atoms, with an average trapping energy of 0.25 eV, potentially preventing the enhancement of p-type conductivity through traditional chemical doping.
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