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One of the key materials of interest for p-type oxide semiconductor thin film electronics is cuprous oxide (Cu2O), due to its relatively high hole mobility. In this work, we use experiments, analytical models, and density functional theory calculations to study the scattering mechanisms that determine Hall mobility in two Cu2O samples. First, we examine a polycrystalline Cu2O thin film deposited by RF magnetron sputtering, and second, a single-crystalline Cu2O bulk substrate. Temperature-dependent Hall measurements indicate that neutral impurity and grain boundary scattering are dominant for the polycrystalline Cu2O thin film, while phonon scattering is dominant for single-crystalline Cu2O. Our first-principles calculations show that the room-temperature intrinsic hole mobility of Cu2O is 106 cm2 V−1 s−1, indicating the great promise of the material for p-type electronic devices. This intrinsic mobility is limited by phonon scattering, with the most dominant scattering modes having phonon energies of 88.4 and 17.1 meV. These results indicate that the key pathways to increase the hole mobility in Cu2O thin films are by reducing the impurity concentration and by increasing grain size. Our work thus sets the stage for the future development of high performance Cu2O-based p-type thin film transistors. [ABSTRACT FROM AUTHOR]

The II-IV-N2 class of heterovalent ternary nitrides has gained significant interest as alternatives to the III-nitrides for electronic and optoelectronic applications. In this study, we apply first-principles calculations based on density functional theory to systematically investigate the effects of structural distortions due to cation size mismatch on the configurational disorder of the cation sublattice and the valence band structure in this class of materials. We find that larger size mismatch between the group-II and the group-IV cations results in stronger lattice distortions from the ideal hexagonal ratio, which in turn inhibits the propensity of these materials toward octet-rule violating cation disorder. We also demonstrate that the formation energy of a single cation antisite pair, which is fast and simple to calculate, is a strong indicator of a material's propensity toward disorder. Furthermore, the breaking of in-plane symmetry leads to a splitting of the top three valence bands at Γ , which is also directly related to the magnitude of structural distortions. Our work demonstrates that the structural and functional properties of the II-IV-N2 materials can be finely tuned through controllable structural distortions that stem from the choice of cations. [ABSTRACT FROM AUTHOR]