忆阻器材料特性的第一性原理分析-first principle analysis of memristor material characteristics.docxVIP

在发生缺陷效应下，以及 Ag 电极也渗透和掺杂在 Ge2Sb2Te5 空位中使得 Ge2Sb2Te5忆阻材料呈现忆阻特性。 本研究的忆阻器材料计算模拟方法和结论，为研究忆阻材料的机理提供了新的思路和重要理论参考。关键词：忆阻机理材料模拟 CuOx硫系化合物第一性原理AbstractAdding to the social changes today is the appearance of a stockpile of information,the traditional storages are facing the unprecedented challenge of high speed,large capacity and diverse demands.The appearance of memristor have given people new idea and hope.Compare with traditional storages,memristor have more advantages to become the next generation information storages ,due to its higher speed,larger capacity,lower power design and so on.Besides, memristor can realize the integration of storage and computing,the preparation of neurons synaptic function device,a logic operation,etc.Above all,Research institutions and semiconductor manufacturers consider memristor as the next generation new electronic intelligence storage devices.At present,people have done a series of researchs on memristors materials, devices and applications.However, the uncertainty of nano-scale electric-transport mechanism leads to the divergence of memristors mechanism.This situation restrict memristors research and application.And there have few researchs on memristors nonlinear resistance change characteristics ,using theoretical calculation,based on memristors characteristics and building device models.,This paper,based on density functional theory and the band structure theory, use First principles theory and Non-equilibrium Green Function(NEGF) set up a memristormaterial analogscheme,using AtomistixToolKit （ ATK ） to simulate memristorseletroniccharacteristic,analysing memristor material nano-scale electric-transport mechanism and discussing memristor nonlinear resistance change mechanism.Based on a memristor simulate plan,we simulate CuOx memristor and chalcogenide memristor ,set up Ag electrode-CuOx and Ag electrode-Ge2Sb2Te5 double electrodes system structure.Further,we use ATK to simulate Ag-CuOx-Ag andAg-Ge2Sb2Te5-Ag