Two-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2021-03-19
Print Publication Date2021-03-31
Embargo End Date2022-03-19
Permanent link to this recordhttp://hdl.handle.net/10754/668149
MetadataShow full item record
AbstractBased on first-principles calculations, we propose a novel two-dimensional (2D) germanium carbide, tetrahex-GeC<sub>2</sub>, and determine its electronic and optical properties. Each Ge atom binds to four C atoms, in contrast to the known 2D hexagonal germanium carbides. Monolayer tetrahex-GeC<sub>2</sub> possesses a narrow direct band gap of 0.89 eV, which can be effectively tuned by applying strain and increasing the thickness. Its electron mobility is extraordinarily high (9.5 × 10<sup>4</sup> cm<sup>2</sup>/(V s)), about 80 times that of monolayer black phosphorus. The optical absorption coefficient is ∼10<sup>6</sup> cm<sup>-1</sup> in a wide spectral range from near-infrared to near-ultraviolet, comparable to perovskite solar cell materials. We obtain high cohesive energy (5.50 eV/atom), excellent stability, and small electron/hole effective mass (0.19/0.10 <i>m</i><sub>0</sub>). Tetrahex-GeC<sub>2</sub> turns out to be a very promising semiconductor for nanoelectronic, optoelectronic, and photovoltaic applications.
CitationZhang, W., Chai, C., Fan, Q., Sun, M., Song, Y., Yang, Y., & Schwingenschlögl, U. (2021). Two-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility. ACS Applied Materials & Interfaces. doi:10.1021/acsami.0c23017
SponsorsThe authors acknowledge generous financial support from the National Natural Science Foundation of China (Nos. 61974116 and 61804120), the China Postdoctoral Science Foundation (Nos. 2019TQ0243 and 2019M663646), and the Key Scientific Research Project of Education Department of Shaanxi-Key Laboratory Project (No. 20JS066). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We acknowledge Xidian University and KAUST for computational resources and support.
PublisherAmerican Chemical Society (ACS)
Except where otherwise noted, this item's license is described as This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Materials & Interfaces, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acsami.0c23017.
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