Strain engineering of polar optical phonon scattering mechanism – an effective way to optimize the power-factor and lattice thermal conductivity of ScN

Literature Information

Publication Date 2021-09-27
DOI 10.1039/D1CP02971A
Impact Factor 3.676
Authors

Man Hea Kim, Carlos Baldo, III, Yan Wang, Mahalakshmi Sahasranaman


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Abstract

The tug-of-war between the thermoelectric power factor and the figure-of-merit complicates thermoelectric material selection, particularly for mid-to-high temperature thermoelectric materials. Approaches to reduce lattice thermal conductivity while maintaining a high-power factor are crucial in thermoelectric applications. Using strain engineering, we comprehensively investigated the microscopic mechanisms influencing the lattice thermal conductivity in this study. Scandium nitride (ScN) was chosen for this purpose since it has recently been discovered to be a potential mid-to-high temperature thermoelectric material. Our precise DFT+U calculations showed the exact electronic direct and indirect band gaps in ScN, which was subsequently subjected to compressive and tensile volume strain (up to 2%) within the crystal structure. Relevant thermoelectric properties such as Seebeck coefficient and electrical conductivity were obtained from both strained and unstrained ScN, whilst incorporating three key scattering sources, namely, ionized impurity (IMP), acoustic deformation potential (ADP), and polar optical phonon (POP). Based on the calculated scattering rates, we found that a POP scattering source is the dominant scattering mechanism that has a significant impact on transport properties at high temperatures. Our study revealed that modifying this POP scattering mechanism through strain in ScN has a considerable impact on the variation of lattice thermal conductivity without much reduction in the thermoelectric power factor values. A detailed description was provided with a focus on understanding the effects of strain on the scattering rates and thermoelectric properties of ScN.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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