Investigation of thermal control in phase-changing ABO3 perovskites via first-principles predictions: general mechanism of emittance

Literature Information

Publication Date 2023-01-31
DOI 10.1039/D2CP05693C
Impact Factor 3.676
Authors

Liping Tong, Nianao Xu, Hongchao Li, Lan Yang, Zhongyang Wang, Qixin Guo, Tongxiang Fan


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Abstract

Phase-change thermal control has recently seen increased interest due to its significant potential for use in smart windows, building insulation, and optoelectronic devices in spacecraft. Tunable variation in infrared emittance can be achieved by thermally controlling the phase transitions of materials at different temperatures. A high emittance in the mid-infrared region is usually caused by resonant phonon vibrational modes. However, the fundamental mechanism of emittance variation during the phase-change process remains elusive. In this work, the electronic bandgaps, phononic structures, optical-spectrum properties, and formation energies of 76 kinds of phase-changing ABO3 perovskites were predicted based on first-principles calculations in the mid-infrared region. The variation in emittance between two phases of a single material was found to have an exponential correlation with the bandgap difference (R2 ∼ 0.92). Furthermore, a strong linear correlation (R2 ∼ 0.92) was found between the emittance variation and the formation-energy difference, and the emittance variation was also strongly correlated with the volume-distortion rate (R2 ∼ 0.90). Finally, it was concluded that a large lattice vibrational energy, a high formation energy, and a small cell volume are conducive to high emittance. This work provides a strong dataset for training machine-learning models, and it paves the way for further use of this novel methodology to seek efficient phase-change materials for thermal control.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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