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Author Wang, W.; Li, L.; Kong, X.; Van Duppen, B.; Peeters, F.M. pdf  url
doi  openurl
  Title T4,4,4-graphyne : a 2D carbon allotrope with an intrinsic direct bandgap Type A1 Journal article
  Year (down) 2019 Publication Solid state communications Abbreviated Journal Solid State Commun  
  Volume 293 Issue 293 Pages 23-27  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A novel two-dimensional (2D) structurally stable carbon allotrope is proposed using first-principles calculations, which is a promising material for water purification and for electronic devices due to its unique porous structure and electronic properties. Rectangular and hexagonal rings are connected with acetylenic linkages, forming a nanoporous structure with a pore size of 6.41 angstrom, which is known as T-4,T-4,T-4-graphyne. This 2D sheet exhibits a direct bandgap of 0.63 eV at the M point, which originates from the p(z)( )atomic orbitals of carbon atoms as confirmed by a tight-binding model. Importantly, T-4,T-4,T-4-graphyne is found to be energetically more preferable than the experimentally realized beta-graphdiyne, it is dynamically stable and can withstand temperatures up to 1500 K.  
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  Language Wos 000460909600005 Publication Date 2019-02-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0038-1098 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.554 Times cited 17 Open Access  
  Notes ; This work was supported by National Natural Science Foundation of China (Grant Nos. 11404214 and 11455015), the China Scholarship Council (CSC), the Science and Technology Research Foundation of Jiangxi Provincial Education Department (Grant Nos. GJJ180868 and GJJ161062) the Fonds Wetenschappelijk Onderzoek (FWO-V1), and the FLAG-ERA project TRANS2DTMD. BVD was supported by the Research Foundation – Flanders (FWO-V1) through a postdoctoral fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government department EWI. ; Approved Most recent IF: 1.554  
  Call Number UA @ admin @ c:irua:158503 Serial 5234  
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