随着器件加工技术的不断进步，电致发光器件的尺寸愈加趋于纳米量级，如何精确的描述器件中的量子效应成为理论研究的关键问题。然而，基于连续模型的传统方法很难在原子尺度精确描述电致发光过程。非平衡格林函数(NEGF)方法可以精确的描述体系的电子结构，并已广泛应用于电子输运过程的研究。我们已经通过结合电子与外界真空场的相互作用，利用NEGF方法，初步实现对于电致发光过程的模拟。本项目将利用Born近似自洽方法，进一步探究声子散射作用对电致发光过程的影响。在应用方面，该方法拟应用于扫描隧道显微镜(STM)中的电致发光过程，通过研究扫描样品的发光光谱与体系电子结构的内在联系，来解释实验现象、揭示内在原理和物理机制。

With the continuous advancement of fabrication technology, size of electroluminescence device approaches nanoscale. The key question is how to describe accurately the electroluminescence processes in nanoscale devices. While conventional methods based on continuum model are no longer applicable at atomic scale, non-equilibrium Green’s function (NEGF) method is capable to accurately describe the electronic structure of the system and has been widely used to study the electron transport. Recently, by considering interactions between electron and vacuum field in NEGF method, we have simulated electroluminescence effects in nanoscale device. In this proposal, we will investigate the effect of phonon scatterings on the electroluminescence of nanoscale device by including self-consistent Born approximation. The method will be applied to simulate the electroluminescence processes in scanning tunneling microscope (STM) and to examine the relationship between emission spectrum and device structure, the results obtained from this project will provide significant insights for interpreting experimental results, understanding the physical mechanism.