摘要：肖特基二极管由于其独特的优势，被运用到当今社会各个领域的信息化设备，如分子开关、发光二极管、集成电路中。为改良其性质，如何保持较大正向电流与减少反向漏电两种优点结合起来成为分子器件设计的难题，同时全面理解并且掌控其调控机制是解决该问题的当务之急。利用计算机模拟可以全面准确的解释金属有机界面的相互作用机制，为分子设计者供了有利的帮助。我们利用以密度泛函理论为基础的第一性原理方法，研究有机半导体分子ADT吸附在Cu（111）表面后对其功函数、电荷分布等方面的影响，从电子角度出发，同时考虑核与核，电与核，以及电与电之间的相互作用，采用非常精确的计算方法，进行从结构到性能的全方位研究，从而可以获得兼具物理和化学双重吸附双重有点的双稳态结构。与此同时，可以掌握影响肖特基二极管性能的关键因素。

关键词 有机分子第一性原理方法双稳态分子器件 肖特基二极管

Title Bistable state used in Schottky diode

Abstract：Due to Schottky diode’s unique advantages, are used in today's various fields of information technology equipment, such as molecular switches, light-emitting diodes, integrated circuits. In order to improve its nature, how to maintain a large forward current and reduce the reverse leakage of the two advantages together to become a molecular device design problems, while a comprehensive understanding and control of its control mechanism is the urgent task to solve the problem. The use of computer simulation can be a comprehensive and accurate interpretation of the metal organic interface interaction mechanism for molecular designers for the benefit of the help. We use the first-principles method based on density functional theory to study the effect of ADT adsorption on the Cu (111) surface after its influence on the work function and charge distribution. From the electronic point of view, Nuclear, electrical and nuclear, and the interaction between electricity and electricity, using a very accurate calculation method, from the structure to the performance of the all-round study, which can be combined with both physical and chemical adsorption double a little bistable structure The At the same time, you can master the impact of Schottky diode performance of the key factors. 

Keywords organic molecules；First-principles；bistable；Molecular- device；   Schottky diodes

目 次

1 引言 1

1.1 肖特基势垒 2

1.2 肖特基势垒二极管 4

1.3 ADT 5

1.4 研究内容 6

2 研究的理论基础与方法 7

2.1 密度泛函理论 7

2.2 研究方法 10

2.3 研究的局限 13

3 计算结果与数据分析 14

3.1 电荷分布与影响分析 14

3.2