| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1560866 | Computational Materials Science | 2014 | 6 Pages |
•Electron transport properties of zigzag single-walled SnC nanotubes are studied.•DFT and NEGF methodologies are used for this purpose.•Transmission coefficients and I–V characteristics for three chiralities are computed.•NDR in I–V curves are analyzed from transmission spectra and MPSH states.
A combined method of density functional theory and non-equilibrium Green’s function formalism has been used to study the electron transport properties of zigzag single walled SnC nanotubes (SnCNTs) of different chiralities. Band structures of zigzag SnCNTs from (4, 0) to (6, 0) are calculated using 1 × 1 × 100 k-point sampling. Transmission coefficients are computed for (n, 0) SnCNT (n = 4, 5, 6) devices at various positive and negative bias voltages within ±2.4 V. The current–voltage (I–V) curves in this bias voltage region show negative differential resistance (NDR), which is analyzed from the transmission spectra and molecular projected self-consistent Hamiltonian (MPSH) states. The rectifying performances of these devices are investigated by calculating the rectification ratio (I+/I−) with the bias voltage.
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