Two-dimensional halogen-substituted graphdiyne: first-principles investigation of mechanical, electronic, optical, and p
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Two-dimensional halogen-substituted graphdiyne: first-principles investigation of mechanical, electronic, optical, and photocatalytic properties Zhen Feng1,2,*, Yi Li2, Yanan Tang3,*, Weiguang Chen3, Renyi Li2, Yaqiang Ma2, and Xianqi Dai2,* 1
School of Materials Science and Engineering, Henan Institute of Technology, Xinxiang 453000, Henan, People’s Republic of China School of Physics, Henan Normal University, Xinxiang 453007, Henan, People’s Republic of China 3 College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, Henan, People’s Republic of China 2
Received: 13 February 2020
ABSTRACT
Accepted: 21 March 2020
Two-dimensional semiconductor materials with proper band gap can expand the optical absorption into visible and even infrared regions and have been proposed as the photocatalytic candidates for clean energy conversion and environmental pollution. Based on density functional theory, we investigate a new family of two-dimensional materials halogen-substituted graphdiyne (HGDY, H=F, Cl, Br, and I). H-GDY is a new porous carbon-rich framework composed of 1,3,5-trihalogen benzene rings and butadiyne linkages. These H-GDY monolayers possess excellent mechanical, dynamic and thermal stabilities as demonstrated by elastic constant, cohesive energy, ab initio molecular dynamics simulation, and phonon dispersion. More significantly, these H-GDY monolayers are nonmagnetic semiconductors with wide-band-gap energy of 3.13, 2.82, 2.80, and 2.70 eV for F-GDY, Cl-GDY, Br-GDY, and I-GDY, and display good optical absorption in the visible region. Furthermore, all these H-GDY monolayers have suitable band edge for full water-splitting. Our theoretical investigation not only broaden GDY family, but also provides promising photocatalysts for water-splitting.
Published online: 30 March 2020
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Springer Science+Business
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Introduction Carbon is known as the most important element and can form different dimensional structures due to its three hybridization states (sp3, sp2, and sp) [1, 2], such
as diamond (sp3), graphite (sp2) [3], fullerene (sp2) [4], thus carbon nanomaterials would have been widely applied in multiple frontiers of physics, chemistry, biosensors and electronics fields. Since graphene was successfully prepared [5], two-dimensional (2D) materials have attracted more and more research
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https://doi.org/10.1007/s10853-020-04597-4
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J Mater Sci (2020) 55:8220–8230
attention [6–8], 2D structures exhibit novel properties unseen in the usual 3D bulk systems [9, 10]. In the past decade, graphene has been investigated in the application for the next-generation microelectronic devices due to its excellent mechanical property and outstanding carrier mobility [11, 12]. However, pristine graphene monolayer is a dirac cone material with a zero band gap [13], which heavily hinder its applications in semiconducting devices such as logic circuits, exciton
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