2D PC3 as a promising thermoelectric material

Literature Information

Publication Date 2020-03-13
DOI 10.1039/D0CP00527D
Impact Factor 3.676
Authors

Kaptan Rajput


View Original

Abstract

In the present article, we report the thermoelectric properties of monolayer PC3 for the first time. The structural, vibrational, electronic and thermoelectric properties of PC3 are investigated in detail using a combination of density functional and Boltzman transport theory, and are compared to the carbon (graphene) and phosphorous (phosphorene) analogues. The results show that the PC3 monolayer is dynamically stable and robust upon oxygen contact as well. Also, PC3 is found to be an indirect band gap semiconductor in comparison to the zero gap carbon (graphene) and direct gap phosphorous (phosphorene) analogues. The effect of axial strains is also investigated on the electronic and thermoelectric properties of PC3. The present work reveals monolayer PC3 to be an excellent thermoelectric material with significant thermoelectric performance (ZT ∼ 1) for a large scale operating temperature range of 200–1200 K.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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