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6933502 
Journal Article 
Theoretical Prediction on the Versatile Electronic Properties of Graphdiyne and Its Nanoribbons Composed of Hexaethynylbenzene and Tetraethynylethene 
Yu Yang; Wang Guo; Liao Yi; , 
2018 
Yes 
Chinese Journal of Structural Chemistry
ISSN: 0254-5861 
CHINESE JOURNAL STRUCTURAL CHEMISTRY 
FUJIAN 
1446-1456 
WOS:000454263400011 
Fourteen atomically thin two-dimensional graphdiynes composed of hexaethynyl-benzene and tetraethynylethene were proposed and investigated using density functional theory. Being different from the traditional graphdiyne, these structures have versatile electronic properties. They can be metals, semimetal, or semiconductors, depending on the coupling patterns and proportions of monomers. One hundred and thirty one one-dimensional nanoribbons cutting from these structures have band gaps larger than 0.4 eV. They have high carrier mobilities. Especially, the hole mobility reaches the order of 10(5) cm(2).V-1.s(-1). This is caused by small valence band deformation potential constants and explained by crystal orbital analysis. Both the two- and one-dimensional structures have very small formation energies of 32 similar to 37 meV per carbon atom. Furthermore, a seamless electronic device composed of theabove metallic electrodes and semiconducting nanoribbon has a high conductance of 11.7 mu S and the device can be switched off with gate voltage. These imply that the proposed graphdiynes are good candidates for high speed electronic devices.