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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]

Ultrawide-band-gap (UWBG) semiconductors are promising for fast, compact, and energy-efficient power-electronics devices. Their wider band gaps result in higher breakdown electric fields that enable high-power switching with a lower energy loss. Yet, the leading UWBG semiconductors suffer from intrinsic materials' limitations with regard to their doping asymmetry that impedes their adoption in CMOS technology. Improvements in the ambipolar doping of UWBG materials will enable a wider range of applications in power electronics as well as deep-UV optoelectronics. These advances can be accomplished through theoretical insights on the limitations of current UWBG materials coupled with the computational prediction and experimental demonstration of alternative UWBG semiconductor materials with improved doping and transport properties. As an example, we discuss the case of rutile GeO2 (r-GeO2), a water-insoluble GeO2 polytype, which is theoretically predicted to combine an ultra-wide gap with ambipolar dopability, high carrier mobilities, and a higher thermal conductivity than β-Ga2O3. The subsequent realization of single-crystalline r-GeO2 thin films by molecular beam epitaxy provides the opportunity to realize r-GeO2 for electronic applications. Future efforts toward the predictive discovery and design of new UWBG semiconductors include advances in first-principles theory and high-performance computing software, as well as the demonstration of controlled doping in high-quality thin films with lower dislocation densities and optimized film properties. [ABSTRACT FROM AUTHOR]

Ultrawide‐bandgap semiconductors such as AlN, BN, and diamond hold tremendous promise for high‐efficiency deep‐ultraviolet optoelectronics and high‐power/frequency electronics, but their practical application has been limited by poor current conduction. Through a combined theoretical and experimental study, it is shown that a critical challenge can be addressed for AlN nanostructures by using N‐rich epitaxy. Under N‐rich conditions, the p‐type Al‐substitutional Mg‐dopant formation energy is significantly reduced by 2 eV, whereas the formation energy for N‐vacancy related compensating defects is increased by ≈3 eV, both of which are essential to achieve high hole concentrations of AlN. Detailed analysis of the current−voltage characteristics of AlN p‐i‐n diodes suggests that current conduction is dominated by hole‐carrier tunneling at room temperature, which is directly related to the activation energy of Mg dopants. At high Mg concentrations, the dispersion of Mg acceptor energy levels leads to drastically reduced activation energy for a portion of Mg dopants, evidenced by the small tunneling energy of 67 meV, which explains the efficient current conduction and the very small turn‐on voltage (≈5 V) for the diodes made of nanoscale AlN. This work shows that nanostructures can overcome the dopability challenges of ultrawide‐bandgap semiconductors and significantly increase the efficiency of devices. [ABSTRACT FROM AUTHOR]