报告摘要 | Over the past few decades, Moore’s Law has been a driving force behind the exponential increase in integrated circuits capabilities, significantly impacting technology and society. However, the continuation of Moore’s Law is being called into question as the continuous shrinking of electric circuits approaches physical limitations: conventional semiconductors and metals in transistors and interconnects exhibit undesirable resistivity increases when reduced to the nanoscale, which degrades circuit’s performance. Thus, the need for 2D semiconductors and better metals with fewer dimensional impacts has become increasingly urgent. In this talk, we present the development and utilization of first-principles calculations to predict the electronic transport of 2D semiconductors and metal films. For 2D semiconductors, the reduced dimensionality generally results in a larger “density of scattering”, leading to lower carrier mobility. By applying first-principles calculations and high-throughput screening, we predict several high-mobility (>1400 cm2V-1s-1) 2D semiconductors with extremely small effective mass and/or weak electron-phonon coupling, thus avoiding the “dimensional curse”. For metal films, we develop a new first-principles transport method and apply it to copper films with different orientations. We found that, in contrast to common belief, the compact surface (111) has stronger scattering than that of the open one (001), which can be explained by the symmetry of the electronic structure. |
