Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches

Literature Information

Publication Date 2019-01-28
DOI 10.1039/C8CP07645F
Impact Factor 3.676
Authors

Bakhtiar Ul Haq, S. AlFaify, A. Laref


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Abstract

Advanced computational approaches have made the design and characterization of novel two-dimensional (2D) materials possible for applications in cutting-edge technologies. In this work, we designed five polymorphs of 2D tin sulfide (namely, α-SnS, β-SnS, γ-SnS, δ-SnS, and ε-SnS) and explored their potential for thermoelectric applications using density functional theory-based computational approaches. Investigations of the energetic stability showed that the generated monolayers were as stable as parent α-SnS and exhibited cohesive and formation energies comparable to those of other stable 2D materials. These monolayers demonstrated high structural anisotropy (except β-SnS), which resulted in interesting features in the effective mass of the charge carriers and the subsequent thermoelectric properties. The in-plane anisotropy yielded different effective masses of charge carriers along the 100- and 010-directions. The x- and y-components of the electrical conductivity tensors were accordingly enhanced by the p-type doping and n-type doping, respectively. We estimated the maximum thermoelectric power factors along the x- and y-axes and the corresponding optimal doping levels were recognized; this suggested that the thermoelectric performance of these monolayers along the x-direction can be improved by p-type doping and that along the y-direction can be improved by n-type doping. Moreover, the thermoelectric figures of merit of the SnS monolayers approached a benchmark value of unity at room temperature. Our results suggested that these novel polymorphs of 2D SnS are promising materials for applications in direction-dependent thermoelectric devices. The present study can provide valuable guidance for generating low-cost and non-toxic polymorphs of other layered-structure materials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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