First-principles investigation of transient current of molecular devices by using complex absorbing potential

Abstract

With the advance of nanofabrication techniques, people can fabricate the nano-devices using single atoms or molecules from bottom-up approach, which leads to a new field of molecular electronics[1]. Many experiments have been performed to measure quantum transport properties of molecular devices[2], [3]. At the same time, people have made a lot of research efforts to understand these properties from first principles[4], [5]. At present stage, quantitative agreement between theoretical first principles calculations and experiment results for strongly coupling molecule can be reached when the system is in the steady state regime under external DC bias. © 2013 IEEE.