Efficient atomistic simulations of lateral heterostructure devices with metal contacts. (December 2022)

• Record Type: Journal Article
• Authors: Shin, Mincheol; Jeon, Seonghyeok; Joo, Kanghyun
• Is Part Of: Solid-state electronics. Volume 198(2022)
• Publication Date: 2022-12
• Subjects: Modeling and simulations -- Lateral heterostructure -- Mode-space transformation -- Density functional theory -- Non-equilibrium Green's function -- Schottky contact; Semiconductors -- Periodicals; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.sse.2022.108456
• Languages: English
• ISSNs: 0038-1101

Abstract

Abstract: In this work we present a highly efficient method to perform quantum transport simulations on atomistic devices with metal contacts. In particular, we consider lateral heterostructures of silicide/semi-conductor/silicide and metal/semi-metal/metal which are constructed by the first-principles density functional theory method. We show that large-sized heterostructure Hamiltonian can be effectively reduced, while not losing the accuracy in a practical sense, enabling highly efficient calculation of the electrical transport properties of the devices based on the non-equilibrium Green's function method. Highlights: Developed highly efficient method for lateral heterostructure simulations. Effectively reduced the Hamiltonian size of heterostructures with metallic contacts. Quantum transport calculation by the non-equilibrium Green's function method.