High thermoelectric performance of a Sc2Si2Te6 monolayer at medium temperatures: an ab initio study
文献信息
Nina Ge, Sheng Yu, Jiajing Wu, Tao Hu, Xiao Yan, Xinzhong Wang, Zhiguo Wang
Thermoelectric (TE) materials have attracted great attention in solving the problems in the waste heat field, while low figure of merit and poor material stability drastically limit their practical applications. In this work, a two-dimensional (2D) Sc2Si2Te6 monolayer was systematically explored as a promising TE material via ab initio methods. The results reveal that the Sc2Si2Te6 monolayer possesses an indirect band gap with a rhombohedral crystal phase and exhibits excellent dynamic stability. The lower electronic/lattice thermal conductivity and higher electron carrier mobility result in good n-type power factor parameters between 6.24 × 1010 and 1.5 × 1011 W m−1 s−1 K−2 from 300 to 700 K. Such combined merits of low thermal conductivity and high power factor parameters endow the Sc2Si2Te6 monolayer with superior thermoelectric properties with figure of merit (ZT) values of 1.41 and 3.81 at 300 K and 700 K, respectively. This study presented here can shed light on the future design of various 2D materials for thermoelectric applications.
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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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