• 文献标题:   Hydrogenation, width and strain effect in Me-graphene devices
  • 文献类型:   Article
  • 作  者:   SAMPAIOSILVA A, FERREIRA DF, JR CABS, DEL NERO J
  • 作者关键词:   megraphene, dft/negf, ndr, rtd, fet
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:  
  • 被引频次:   3
  • DOI:   10.1016/j.commatsci.2022.111456 EA APR 2022
  • 出版年:   2022

▎ 摘  要

Recently, Me-Graphene (Me-G) was proposed as a graphene (G) allotrope with sp(2)-sp(3) hybridization, near zero Poisson's ratio, sizeable band gap, and high carrier mobility. In this work, we replicate three partially hydro-genated Me-Graphene NanoRibbon (Me-GNR) relaxed unit cells (C13H4, C26H4 and C39H4) of different widths (Me-GNR1, Me-GNR2 and Me-GNR3) and investigate how these molecular devices behave under strain (compression and distension) via DFT/NEGF. Our results show that edge hydrogenation present: (i) metallic behavior for three devices under equilibrium or strain through band structure (BS) and density of states (DOS) at V-e = 0 V which is confirmed by charge density and liquid charge; (ii) negative differential resistance (NDR) for three devices under compression and plateau (resonance) to six other devices; (iii) larger widths increase current and ohmic region; (iv) Molecular Projected Self-Consistent Hamiltonian (MPSH) states that participate of electronic transport are from HOMO -1 up to LUMO + 1; (v) how applied external bias voltage in the device (V-e) affects energy levels distribution through projected density of state (PDOS) and transmittance. These results make Me-GNR be highly promising in nanoelectronics applications such as resonant tunnel diode (RTD) and field effect transistors (FET).