PMID- 36468821
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20221214
LR  - 20221221
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 24
IP  - 48
DP  - 2022 Dec 14
TI  - Electronic and transport properties of new carbon nanoribbons with 5-8-5 carbon 
      rings: tuning stability by the edge shape effect.
PG  - 29966-29976
LID - 10.1039/d2cp04003d [doi]
AB  - We predicted the existence of five carbon nanoribbons based on POPGraphene, by 
      first-principles calculations. We investigated the role of the shape of the edges 
      in stability, structural, electronic, and transport properties. Density 
      functional theory (DFT) was implemented to relax the unit cell nanoribbons, and 
      DFT combined with non-equilibrium Greens functions was used to obtain the 
      transport properties of molecular devices. Our results strongly suggest that all 
      nanoribbons are stable, and can be feasibly obtained through experiment. 
      Furthermore, the edge termination with pentarings is an important factor in the 
      stability of nanoribbons. The electronic properties show that the three zigzag 
      nanoribbons have a metallic behavior and the two armchair ones are 
      semiconductors, but with a very tiny indirect bandgap of 0.053 eV and 0.050 eV. 
      The transport properties show that the presence of partially filled steep bands 
      crossing deeper into the Fermi level triggers high conductivity in molecular 
      devices and the presence of flat bands decreases the device conductivity. The 
      presence of sub-bandgap regions triggers the rise of negative differential 
      resistance (NDR) regions in the device operation. The molecular device behavior 
      is strongly dependent on the shape of the edges, presenting characteristics of 
      field effect transistors (FETs), lighting emitting diodes (LEDs), or resonant 
      tunneling diodes (RTDs), depending on the edge termination and operation range.
FAU - Mota, Elder Augusto Viana
AU  - Mota EAV
AUID- ORCID: 0000-0001-5873-4865
AD  - Pos-Graduacao em Fisica, Universidade Federal do Para, Belem, PA, 66075-110, 
      Brazil. elder.mota@icen.ufpa.br.
FAU - da Silva, Carlos Alberto Brito Jr
AU  - da Silva CAB Jr
AUID- ORCID: 0000-0002-7084-8491
AD  - Faculdade de Fisica, Universidade Federal do Para, Ananindeua, PA, 67113-901, 
      Brazil.
FAU - Del Nero, Jordan
AU  - Del Nero J
AUID- ORCID: 0000-0001-8087-8427
AD  - Faculdade de Fisica, Universidade Federal do Para, Belem, PA, 66075-110, Brazil.
LA  - eng
PT  - Journal Article
DEP - 20221214
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
SB  - IM
EDAT- 2022/12/06 06:00
MHDA- 2022/12/06 06:01
CRDT- 2022/12/05 08:43
PHST- 2022/12/06 06:00 [pubmed]
PHST- 2022/12/06 06:01 [medline]
PHST- 2022/12/05 08:43 [entrez]
AID - 10.1039/d2cp04003d [doi]
PST - epublish
SO  - Phys Chem Chem Phys. 2022 Dec 14;24(48):29966-29976. doi: 10.1039/d2cp04003d.