Molecular electronic device based on pH indicator by ab initio and non-equilibrium Green function methodology

作者：Granhen Ewerton Ramos; de Lima Denille Brito; Souza Fabricio Macedo; Ferreira Sendonio Antonio Carlos; Del Nero Jordan^*

来源：Solid-State Electronics, 2010, 54(12): 1613-1616.

DOI：10.1016/j.sse.2010.07.014

• Landauer formula
• Coupled quantum mechanics/Green function
• Push-pull device
• Donor-conjugated bridge-acceptor

In the present work we simulate the transport properties and absorption spectra of the organic corn pound ethyl red This is the first theoretical study of a specific pH indicator utilized as nano device based on first principle quantum mechanics calculations and a non-diffusive transport model The charge dis tribution along the molecule is calculated via ab initio technique as a function of an external electric field Based on a resonant multilevel model we also calculate the current against bias voltage Both the charge accumulation and the current present similar behavior like resonant type conduction and asymmetric charge-voltage and current-voltage curves We also find an agreement between the theoretical absorption spectrum and experimental results for the zero bias regime Results for absorption spectra in sever

• 出版日期2010-12