Agradecimentos: The authors gratefully acknowledge the financial support from Brazilian Research Councils CNPq, CAPES, and FAP-DF, and CENAPAD-SP for providing the computational facilities. L.A.R.J. gratefully acknowledges the financial support from FAP-DF grant 00193.0000248/2019–32 and the financial support from CNPq grant 302236/2018–0.DSG thank the Center for Computational Engineering and Sciences at Unicamp for financial support through the FAPESP/CEPID Grant #2013/08293–7 Ver menos

Abstract: Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp(2) and sp(3)-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of its use in optoelectronic applications. However, as the observed bandgap is large, gap tuning strategies such as doping are required. In this work, density functional theory calculations are used to determine the effects of the different number of line defects of substitutional nitrogen or silicon atoms on the penta-graphene electronic behavior. Our results show that this doping can induce semiconductor, semimetallic, or metallic behavior depending on the doping atom and targeted hybridization (sp(2) or sp(3)-like carbons). In particular, we observed that nitrogen doping of sp(2)-like carbons atoms can produce a bandgap modulation between semimetallic and semiconductor behavior. These results show that engineering line defects can be an effective way to tune penta-graphene electronic behavior Ver menos