Electronic and transport properties of novel 2D penta-graphene system: A density functional theory study.
a Indian Institut of Technology Madras, ESB002, Chennai, India
nanoGe Fall Meeting
Proceedings of nanoGe Fall Meeting19 (NGFM19)
#Sol2D19. Two Dimensional Layered Semiconductors
Berlin, Germany, 2019 November 3rd - 8th
Organizers: Efrat Lifshitz, Cristiane Morais Smith and Doron Naveh
Publication date: 16th July 2019

Penta graphene is an allotrope of carbon composed of pentagons. It contains sp2 as well as sp3 hybridised carbons. Penta-graphene is a novel 2D material recently introduced in the graphene family with an intrinsic bandgap which makes it a promising candidate for electronic applications. Here, we present theoretical work on structural, electronic and thermal properties of pristine penta-graphene and doped penta-graphene system based on generalised gradient approximation in the framework of density functional theory. Whereas graphene is semi-metal pentagraphene behaves like insulator with large band-gap.The electronic and transport properties were computed and compared with related graphene properties. We also present a symmetry-based analysis of the energy band structure in order to explain the interesting properties of this system. Much of these study already exist, we have performed these calculations to get a feel for this 2D system. Further study, with more results are expected to be presented in the poster.

I would like thank High performance computing centre (HPCE) for the computational facility. I would like to thank my co-supervisor Dr.rer.nat Somnath Bhattacharyya for allowing me to use the lab facility and access to VASP code  for carrying out this work. I would like to thank Dr. Sitansh Sharma for the fruitful discussions we have regarding this work. 

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