供体（D）-桥（B）-受体（A）单分子中的不对称电流-Aviram-Ratner二极管的再研究
Asymmetric currents in a donor (D)-bridge (B)-acceptor (A) single molecule - revisit of the Aviram-Ratner diode
摘要：
用密度泛函理论结合Landauer-Büttiker方法研究了单分子中供体（D）-桥（B）-受体（A）的量子输运.观察到对相反偏压的不对称电响应，导致电流的显著整流。分子中取代基侧基诱导的固有偶极矩导致系统在正向/反向施加电势下的增强/降低的极化，从而在偏压下电荷分布和电子电流的不对称性。在正向偏压下，D和A前沿轨道之间的能隙闭合，电流迅速增加;而在反向偏压下，D-A能隙加宽，电流保持较小。
英文摘要：
The quantum transport via a donor (D)-bridge (B)-acceptor (A) single molecule is studied using density functional theory in conjunction with the Landauer-Büttiker formalism. Asymmetric electrical response for opposite biases is observed resulting in significant rectification in current. The intrinsic dipole moment induced by substituent side groups in the molecule leads to enhanced/reduced polarization of the system under a forward/reverse applied potential, thus asymmetry in the charge distribution and the electronic current under bias. Under a forward bias, the energy gap between the D and A frontier orbitals closes and the current increases rapidly; whereas under a reverse bias, the D-A gap widens and the current remains small.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
