Effect of hydrogenation on the thermal conductivity of 2D gallium nitride
Literature Information
Xueru Cai, Guoqing Sun, Yaxin Xu, Jinlong Ma, Dongwei Xu
The indirect bandgap of two-dimensional GaN hinders its application in the optical field. Hydrogenation can convert the bandgap type of the GaN monolayer from an indirect to a direct one and also tune the bandgap size. The thermal transport, an important property in the application of two-dimensional materials, is also influenced by hydrogenation. By performing first-principles calculations and solving the phonon Boltzmann equation, we investigate the effect of hydrogenation on the thermal conductivity of the GaN monolayer. The results show that hydrogenation will slightly increase the thermal conductivity of the GaN monolayer from 70.62 Wm−1 K−1 to 76.23 Wm−1 K−1 at 300 K. The little effect of hydrogenation on thermal conductivity is mainly dominated by two competing factors: (1) the reduction of ZA mode lifetime due to the breaking of reflection symmetry after hydrogenation and (2) the increased contribution from TA and LA modes due to the reduction of anharmonic scattering caused by the enlarged phonon bandgap after hydrogenation. The results are compared with other two-dimensional materials with hexagonal monolayer structures.
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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.










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