Electronic structural critique of interesting thermal and optical properties of C17Ge germagraphene

Literature Information

Publication Date 2020-03-25
DOI 10.1039/D0CP00884B
Impact Factor 3.676
Authors

Debnarayan Jana


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Abstract

In this communication, we report a theoretical attempt to understand the involvement of the electronic structure in determining the optical and thermal properties of C17Ge germagraphene, a buckled two-dimensional material. The structure is found to be a direct bandgap semiconductor with low carrier effective mass. Our study has revealed the effect of spin–orbit coupling on the band structure, and the appearance of spin Hall current on the material. The selectively high blue to ultraviolet light absorption, and a refractive index comparable to flint glass, open up the possible applicability of this material for optical devices. From an electronic structural point of view, we investigate the reason behind its moderately high Seebeck coefficient and power factor which are comparable to traditional thermoelectric materials. Besides its narrow bandgap and relatively smaller work function of 4.361 eV, compared to graphene (4.390 eV) and germanene (4.682 eV), ensures easier removal of electrons from the surface. This material turns out to be an excellent alternative for future semiconductor applications, from optical to thermal devices.

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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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