Quantum-mechanical analysis of single molecule quantum electronic devices

Abstract

This paper documents the need to coherently apply quantum mechanics in order to analyze microscopic devices. We examine device physics and study characteristics of single-molecule processing devices. The device physics of the proposed single-molecule device is based on the controlled propagation of electrons. By applying quantum mechanics and advanced numeric schemes, we perform the device-level analysis researching electron propagation (motion), interactions of electrons, state transitions, etc. Our ultimate objective is to analyze the controlled electron transport, study tunneling, evaluate performance and assess device capabilities. Using Schrodinger and Poisson equations, we examine the electron transport by numerically solving these equations using a self-consistent scheme. The controlled electron transport, super-fast state transitions and highly nonlinear tunneling are observed. In contrast, semi-classical consideration may not result in accurate solution. The proposed developments, solutions and schemes are applicable to various microscopic devices. In fact, benchmarks in sensing and processing can be achieved by using molecular devices within molecular fabrics.