The study of bending properties of monolayer MoS₂ in non-collinear electrodes using first principles theory

In this work, we report the theoretical maximum bending angle of MoS2 devices using the creative non-collinear electrodes method based on the first principles theory. The results show that the device with 1T-phase MoS2 electrodes sandwiching N-type MoS2 in a zigzag direction has a better conducting behavior as compared with P-type in an armchair direction. The conductance decreases less than 15% when the angle between the two electrodes is less than 45° in both the equilibrium state and non-equilibrium state because of the continuous resonant response between the two electrodes and the little deformed band structure. This work provides guidance and a physical mechanism for achieving flexible MoS2 transistors that are reliable at a sub-nm bending radius.