First Principles Simulation of Time-dependent Quantum Transport: Dynamic
Admittance, Equivalent Circuit and Current Spectrum
Xiao Zheng3, ChiYung Yam1, GuanHua Chen1*, Yan Mo2, and YiJing Yan2*
Department of Chemistry, The University of Hong Kong, Hong Kong
Department of Chemistry, The Hong Kong University of Science and Technology, Hong Kong
Department of Chemistry, Duke University, USA
We carry out first-principles calculation on the transient electrical response of carbon
nanotube-based conductors under time-dependent bias voltages. The dynamic admittance as well as
transient charge and potential distributions are analyzed. We find that in the linear regime, the
dynamic current response of naonotube-based conductors can be mapped onto an equivalent
classical electric circuit. The switching time of these end-on carbon nanotube devices is as short as
a few femtoseconds. This result is then generalized to other two-terminal molecular electronic
devices. We also explore the nonlinear regime by looking into the response current spectrum, which
resolves the characteristic energetic features of nanoscopic devices.
Contact Info:
Xiao Zheng [presenter’s name]
Professor [position]
Hefei National Laboratory for Physical Sciences at the Microscale [Institution]
Address: Hefei National Laboratory for Physical Sciences at the Microscale,
University of Science and Technology of China, Hefei, 230026, China
Email: [email protected]
Tel: 919xxxxxx [optional]