Two-dimensional Cu2Si sheet: a promising electrode material for nanoscale electronics

KM Yam, N Guo, C Zhang - Nanotechnology, 2018 - iopscience.iop.org
Nanotechnology, 2018iopscience.iop.org
Building electronic devices on top of two-dimensional (2D) materials has recently become
one of most interesting topics in nanoelectronics. Finding high-performance 2D electrode
materials is one central issue in 2D nanoelectronics. In the current study, based on first-
principles calculations, we compare the electronic and transport properties of two nanoscale
devices. One device consists of two single-atom-thick planar Cu 2 Si electrodes, and a
nickel phthalocyanine (NiPc) molecule in the middle. The other device is made of often-used …
Abstract
Building electronic devices on top of two-dimensional (2D) materials has recently become one of most interesting topics in nanoelectronics. Finding high-performance 2D electrode materials is one central issue in 2D nanoelectronics. In the current study, based on first-principles calculations, we compare the electronic and transport properties of two nanoscale devices. One device consists of two single-atom-thick planar Cu 2 Si electrodes, and a nickel phthalocyanine (NiPc) molecule in the middle. The other device is made of often-used graphene electrodes and a NiPc molecule. Planer Cu 2 Si is a new type of 2D material that was recently predicted to exist and be stable under room temperature [11]. We found that at low bias voltages, the electric current through the Cu 2 Si–NiPc–Cu 2 Si junction is about three orders higher than that through graphene–NiPc–graphene. Detailed analysis shows that the surprisingly high conductivity of Cu 2 Si–NiPc–Cu 2 Si originates from the mixing of the Cu 2 Si state near Fermi energy and the highest occupied molecular orbital of NiPc. These results suggest that 2D Cu 2 Si may be an excellent candidate for electrode materials for future nanoscale devices.
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