Phonon excitation and instabilities in biased graphene nanoconstrictions

Abstract

We calculate the phonons in a graphene nanoconstriction(GNC) in the presence of a high current density. The Joule-heating, current-induced forces, and coupling to electrode phonons is evaluated using first principles nonequilibrium DFT-NEGF calculations. Close to a resonance in the electronic structure we observe a strongly nonlinear heating with bias and breakdown of the harmonic approximation. This behavior results from negatively damped phonons driven by the current. The effect may limit the stability and capacity of graphene nanoconstrictions to carry high currents.

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• Inelastic vibrational signals in electron transport across graphene nanoconstrictions
• Current-induced atomic forces in gated graphene nanoconstrictions
• Emergence of negative viscosities and colored noise under current-driven Ehrenfest molecular dynamics
• Simple and efficient way of speeding up transmission calculations with $k$-point sampling
• Current-induced runaway vibrations in dehydrogenated graphene nanoribbons