Bias changing molecule–lead couple and inducing low bias negative differential resistance for electrons acceptor predicted by first-principles study

• Acceptor is constructed to negative differential resistor (NDR).
• NDR effect is present under low bias.
• Bias change molecule–lead couple and induce NDR effect.

A first-principles study of the transport properties of 3,13-dimercaptononacene–6,21-dione molecule sandwiched between two gold leads is reported. The strong effect of negative differential resistance with large peak-to-valley ratio of 710% is present under low bias. We found that bias can change molecule–lead couple and induce low bias negative differential resistance for electrons acceptor, which may promise the potential applications in molecular devices with low-power dissipation in the future.