Hybrid density functional study of band alignment in ZnO–GaN and ZnO–(Ga1−xZnx)(N1−xOx)–GaN heterostructures
Literature Information
Zhenhai Wang, Mingwen Zhao, Xiaopeng Wang, Yan Xi, Xiujie He, Xiangdong Liu, Shishen Yan
The band alignment in ZnO–GaN and related heterostructures is crucial for uses in solar harvesting technology. Here, we report our density functional calculations of the band alignment and optical properties of ZnO–GaN and ZnO–(Ga1−xZnx)(N1−xOx)–GaN heterostructures using a Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. We found that the conventional GGA functionals underestimate not only the band gap but also the band offset of these heterostructures. Using the hybrid functional calculations, we show that the (Ga1−xZnx)(N1−xOx) solid solution has a direct band gap of about 2.608 eV, in good agreement with the experimental data. More importantly, this solid solution forms type-II band alignment with the host materials. A GaN–(Ga1−xZnx)(N1−xOx)–ZnO core–shell solar cell model is presented to improve the visible light absorption ability and carrier collection efficiency.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














