TY - JOUR
T1 - Different Influence of Pyrimidine and Benzene Rings on Current-Voltage Characteristics of Molecular Devices
AU - Fu , Xiao-Xiao
AU - Li , Zong-Liang
JO - Journal of Atomic and Molecular Sciences
VL - 2
SP - 106
EP - 113
PY - 2012
DA - 2012/03
SN - 3
DO - http://doi.org/10.4208/jams.040111.042811a
UR - https://global-sci.org/intro/article_detail/jams/8183.html
KW - tetraphenyl molecule, dipyrimidinyldiphenyl molecule, elastic scattering Green’s function, current-voltage characteristic.
AB - <p style="text-align: justify;">By using ab initio method and elastic scattering Green’s function theory, the electronic transport properties of symmetric tetraphenyl and non-symmetric diblock dipyrimidinyldiphenyl molecules covalently bonded to two electrodes are investigated. The numerical results show that, the tetraphenyl molecule has better electronic conductivity than the
diblock molecule. The latter exhibits pronounced rectification behavior. Those molecular
orbitals of the tetraphenyl molecule delocalized into two gold electrodes simultaneously
result in better electronic conductivity. However, the non-symmetric structure of the diblock molecule leads to the localization of molecular orbitals, which is a disadvantage to
electronic transport.</p>