Order of magnitude reduction in Joule heating of single molecular junctions between graphene electrodes.

Maintaining stability of single-molecular junctions (SMJs) in the presence of current flow is a prerequisite for their potential device applications. However, theoretical understanding of nonequilibrium heat transport in current-carrying SMJs is a challenging problem due to the different kinds of nonlinear interactions involved, including electron-vibration and anharmonic vibrational coupling. Here, we overcome this challenge by accelerating Langevin-type current-induced molecular dynamics using machine-learning potential derived from density functional theory.

Charge Transfer Gap Tuning via Structural Distortion in Monolayer 1T-NbSe.

The Mott state in 1T-TaS is predicted to host quantum spin liquids (QSLs). However, its insulating mechanism is controversial due to complications from interlayer coupling. Here, we study the charge transfer state in monolayer 1T-NbSe, an electronic analogue to TaS exempt from interlayer coupling, using spectroscopic imaging scanning tunneling microscopy and first-principles calculations.