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dc.contributor.authorZhang, Wei
dc.contributor.authorChai, Changchun
dc.contributor.authorFan, Qingyang
dc.contributor.authorSun, Minglei
dc.contributor.authorSong, Yanxing
dc.contributor.authorYang, Yintang
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2021-03-21T07:56:25Z
dc.date.available2021-03-21T07:56:25Z
dc.date.issued2021-03-19
dc.date.submitted2020-12-29
dc.identifier.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
dc.identifier.issn1944-8244
dc.identifier.issn1944-8252
dc.identifier.pmid33736432
dc.identifier.doi10.1021/acsami.0c23017
dc.identifier.urihttp://hdl.handle.net/10754/668149
dc.description.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.
dc.description.sponsorshipThe 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.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acsami.0c23017
dc.rightsThis 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.
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleTwo-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalACS Applied Materials & Interfaces
dc.rights.embargodate2022-03-19
dc.eprint.versionPost-print
dc.contributor.institutionSchool of Microelectronics, Xidian University, Xi’an 710071, China
dc.contributor.institutionCollege of Information and Control Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China
dc.contributor.institutionShaanxi Key Laboratory of Nano Materials and Technology, Xi’an 710055, China
kaust.personSun, Minglei
kaust.personSchwingenschlögl, Udo
dc.date.accepted2021-03-09
refterms.dateFOA2021-03-21T07:58:48Z
dc.date.published-online2021-03-19
dc.date.published-print2021-03-31


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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.
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.