N—O键解离焓的密度泛函理论研究

在高精度计算方法G3和G3B3的基础上,比较了密度泛函理论(DFT)十几种方法对N—O键解离焓(BDE)相对于实验值的计算精度,发现用B3P86方法计算15种化合物N—O键的BDE,均方根误差最小,仅为6.36kJ·mol-1,计算值与实验值的线性相关系数为0.991.在此基础上,用该方法分别计算了非芳香化合物及芳香化合物的N—O键BDE.通过自然键轨道分析,发现部分N—O键的BDE与N—O键的键长、原子电荷密度及键级之间存在定量关系.此外,在B3P86方法的基础上预测了几种典型的杂环芳香化合物N—O键BDE值.     

Fabrication and characterization of vertical GaN Schottky barrier diodes with boron-implanted termination

The vertical GaN-on-GaN Schottky barrier diode with boron-implanted termination was fabricated and characterized.Compared with the Schottky barrier diode(SBD)without boron-implanted termination,this SBD effectively improved the breakdown voltage from 189 V to 585 V and significantly reduced the reverse leakage current by 10^5 times.In addition,a high Ion/Ioff ratio of ~10^8 was achieved by the boron-implanted technology.We used Technology Computer Aided Design(TCAD)to analyze reasons for the improved performance of the SBD with boron-implanted termination.The improved performance of diodes may be attributed to that B+could confine free carriers to suppress electron field crowding at the edge of the diode,which could improve the breakdown voltage and suppress the reverse leakage current.