Device design based on the covalent homocouplingof porphine molecules

Porphine has a great potential application in molecular electronic devices.In this work,based on the density functional theory(DFT)and combining with nonequilibrium Green's function(NEGF),we study the transport properties of the molecular devices constructed by the covalent homocoupling of porphine molecules conjunction with zigzag graphene nanoribbons electrodes.We find that different couple phases bring remarkable differences in the transport properties.Different coupling phases have different application prospects.We analyze and discuss the differences in transport properties through the molecular energy spectrum,electrostatic difference potential,local density of states(LDOS),and transmission pathway.The results are of great significance for the design of porphine molecular devices in the future.

Physics of electron emission and injection in two-dimensional materials: Theory and simulation

Electrically contacting two-dimensional(2D)materials is an inevitable process in the fabrication of devices for both the study of fundamental nanoscale charge transport physics and the design of high-performance novel electronic and optoelectronic devices.The physics of electrical contact formation and interfacial charge injection critically underlies the performance,energyefficiency and the functionality of 2D-material-based devices,thus representing one of the key factors in determining whether 2D materials can be successfully implemented as a new material basis for the development of nextgeneration beyond-silicon solid-state device technology.In this review,the recent developments in the theory and the computational simulation of electron emission,interfacial charge injection and electrical contact formation in 2D material interfaces,heterostructures,and devices are reviewed.Focusing on thermionic charge injection phenomena which are omnipresent in 2Dmaterials-based metal/semiconductor Schottky contacts,we summarize various transport models and scaling laws recently developed for 2D materials.Recent progress on the first-principle density functional theory simulation of 2D-material-based electrical contacts are also reviewed.This review aims to provide a crystalized summary on the physics of charge injection in the 2D Flatlands for bridging the theoretical and the experimental research communities of 2D material device physics and technology.