Tuning transport properties in carbyne-DNA fragments-carbyne devices

• Published in: Materials letters Vol. 336; p. 133925
• Main Authors: Mota, Elder Augusto Viana, Paula, Marcos Vinícius da Silva, da Silva Jr, Carlos Alberto Brito, Del Nero, Jordan
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.04.2023
• Subjects: Carbyne; DFT/M06-2X/6-311G(d,p); DFT/NEGF; DNA fragments; DFT/NEGF; DNA fragments; Carbyne; DFT/M06-2X/6-311G(d,p)
• ISSN: 0167-577X; 1873-4979
• DOI: 10.1016/j.matlet.2023.133925

[Display omitted] •A-T/G-C bases with nucleoside and nucleotide weakly coupled to polyyne electrodes are investigated.•HOMO locate at A and G while LUMO locate at T and C without electrodes.•HOMO locate at bases pairs while LUMO locate at the electrodes.•A-T/G-C devices without nucleoside and nucleotide have tunneling current 1,000 times greater.•Six devices behave like Zenner diode and RTD for tuning the transport properties. Here, we investigated the tuning transport properties from six nanodevices based on molecular tunnel junctions from DNA fragments and carbyne electrodes via DFT/NEGF. Our results show that for DNA fragments HOMOs and LUMOs locate at the purine (A and G) and pyrimidine (T and C) bases, respectively. This is an important factor to develop nanodevices. So, the influence of carbyne electrodes shows that molecular projected self-consistent hamiltonian (MPSH) states for HOMO (LUMO) locate DNA fragments (carbyne electrodes) presenting Zener diode and resonant tunnel diode (RTD) behavior as a current sensor for forward bias. A-G and T-C nanodevices operate at nA whereas A-G and T-C nucleoside or nucleotide at μA. Our discoveries make themhighly promising in nanoelectronics and nanobiosensors applications for tuning the transport properties.