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Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility
Beijing Computat Sci Res Ctr, Beijing 100094, Peoples R China;Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China;Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China;Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China.
Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China;Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China.
Beijing Computat Sci Res Ctr, Beijing 100094, Peoples R China;Inner Mongolia Univ, Sch Phys Sci & Technol, Hohhot 010021, Peoples R China.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2018 (English)In: Journal of Materials Chemistry C, ISSN 2050-7526, E-ISSN 2050-7534, Vol. 6, no 46, p. 12689-12697Article in journal (Refereed) Published
Abstract [en]

Based on first-principles calculations, we propose a new type of two-dimensional (2D) material M2C3 (M = As, Sb, and Bi) showing an infinite hexagonal lattice, in which C atoms adopt sp(2) hybridization and M atoms prefer three-fold coordination with lone pair electrons. Such monolayers are calculated to be stable verified by their moderate cohesive energies, the absence of imaginary modes in their phonon spectra, and the high melting points predicted via molecular dynamics simulations. Sb2C3 and Bi2C3 monolayers possess intrinsic band gaps of 1.58 and 1.23 eV (based on HSE06 calculations), values suitable for photovoltaic applications. The intrinsic acoustic-phonon-limited carrier mobility of the As2C3 sheet can reach up to 4.45 x 10(5) cm(2) V-1 s(-1) for electrons at room temperature, higher than that of (60-200 cm(2) V-1 s(-1)) MoS2 and (approximate to 10(3) cm(2) V-1 s(-1)) few-layer phosphorene, approaching the figure of merit in graphene (3 x 10(5) cm(2) V-1 s(-1)). The well-located band edge and visible light absorption make stretched Sb2C3 a potentially promising optoelectronic material for photocatalytic water splitting. Besides, Sb2C3/As2C3 excitonic solar cells have been proposed, and their power conversion efficiencies are estimated to exceed 23%. First-principles calculations have demonstrated that Sb2C3/Bi2C3 heterojunctions are indeed 2D node-line semimetals in the absence of spin-orbit coupling.

Place, publisher, year, edition, pages
2018. Vol. 6, no 46, p. 12689-12697
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Condensed Matter Physics Materials Chemistry
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URN: urn:nbn:se:uu:diva-372753DOI: 10.1039/c8tc04165bISI: 000451761600030OAI: oai:DiVA.org:uu-372753DiVA, id: diva2:1278965
Available from: 2019-01-15 Created: 2019-01-15 Last updated: 2019-01-15Bibliographically approved

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Eriksson, Olle

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