分子晶体管的数值模拟设计计算机应用专业论文.docxVIP

分子晶体管的数值模拟设计 分子晶体管的数值模拟设计 中文摘要 中文摘要中又手葡斐 计算机的基本单元(晶体管)的小型化将遇到原理上的困难：当晶 体管的尺寸小于100纳米，量子效应凸显，元件不能有效地工作。要使 晶体管小型化到分子规模，必须基于量子力学原理设计新型晶体管。 本文设计算法将偏压的效应考虑进第一性原理薛定谔方程有效势 中，计算分子结的伏安特性。为了测试算法的可靠性，本文用该算法计 算烷烃硫醇分子结的伏安特性，结果与前人的研究一致。为了证明该算 法可以用来设计分子晶体管，本文设计了一种尺寸只有1纳米大小的氨 基．丁烷硫醇分子结，该分子结保留了烷烃硫醇分子结与金电极良好接触 的特性以及自组装特性，使得它在很小的芯片上可以非常经济地大规模 集成。 本文算法对氨基．丁烷硫醇分子结的计算表明它具有晶体管的特性。 表明本文所设计的算法是可以用来设计分子晶体管的。 关键字：分子计算机，分子晶体管，数值模拟设计 作 者：倪 建 指导老师：龚声蓉 Abstract Abstract Numerical Simulation Design of Molecular Transistor Abstract The miniaturization of the subunit of computer,transistor,will undergo inevitable difficulties due to physical principles．When the size of the transistors shrink to smaller than 1 00 nm，quantum mechanics dominates，and me transistors no longer function usefully．To continue the miniaturization of the device down tO molecular scale，present-day microelectronic device designs must be replaced with new designs that take advantage of the quantum mechanical effects． In this thesis，the influence of bias is included into the effective potential in Schr6dinger equation from first principles method。To test the reliability of the algorithm，we calculate current—voltage characteristics for the well studied alkanethiol junction．The results are consistent with the previous theoretical and experimental studies。In order to demonstrate the validity of the program for designing the molecule transistor,we design an amino—substitued butnanethiol junction by substituting H with小沁2 in the butanethiol j unction．The size is only around lnm。The new design keeps both the good match between the alkanethiol iuncion and the electrode and the characteristic of self-assembly,which make it possible to integrate a large amount of single molecule transistors in a small region at lOW cost。 Calculations using our algorithm show that the designed amino_substitued butnanethiol iunction can be used as transistors．This result shows the algorithm proposed in this thesis can be used to design the molecular t