Predicted low thermal conductivities in antimony films and the role of chemical functionalization
Literature Information
Tian Zhang, Yuan-Yuan Qi, Xiang-Rong Chen, Ling-Cang Cai
Chemical functionalization is an effective means of tuning the electronic and crystal structure of a two-dimensional material, but very little is known regarding the correlation between thermal transport and chemical functionalization. Based on the first-principles calculation and an iterative solution of the Boltzmann transport equation, we find that antimonene is a potential excellent thermal material with relatively low thermal conductivity k, and furthermore, chemical functionalization can make this value of k decrease greatly. More interestingly, the origin of the reduction in k is not the anharmonic interaction but the harmonic interaction from the depressed phonon spectrum mechanism, and for some chemical functional atom in halogen, flat modes appearing in the low frequency range play also a key factor in the reduction of k by significantly increasing the three-phonon scattering channels. Our work provides a new view to adjust thermal transport which can benefit thermal material design, and analyzes the reduction mechanism in k from the chemical functionalization of antimonene.
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DOI: 10.1039/B100266J
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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.











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