2017/12/12 by V. Wang, Wang, V., Zhongtao Wu +5
Engineering · Physics and Astronomy · #Advancements in Semiconductor Devices and Circuit Design #FOS: Physical sciences #GaN-based semiconductor devices and materials #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Semiconductor Quantum Structures and Devices
paper · pdf · doi:10.48550/arxiv.1712.04147
openalex publication_date 2017/12/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Using first-principles calculations combined with a semi-empirical van der Waals dispersion correction, we have investigated structural parameters, mixing enthalpies, and band gaps of buckled and planar few-layer InxGa1-xN alloys. We predict that the free-standing buckled phases are less stable than the planar ones. However, with hydrogen passivation, the buckled InxGa1-xN alloys become more favorable. Their band gaps can be tuned from 6 eV to 1 eV with preservation of direct band gap and well-defined Bloch character, making them promising candidate materials for future light-emitting applications. Unlike their bulk counterparts, the phase separation could be suppressed in these two-dimensional systems due to reduced geometrical constraints. In contrast, the disordered planar thin films undergo severe lattice distortion, nearly losing the Bloch character for valence bands; whereas the ordered planar ones maintain the Bloch character yet with the highest mixing enthalpies.