铝-金刚石界面电子特性与界面肖特基势垒的杂化密度泛函理论HSE06的研究

宽带隙半导体金刚石具有突出的电学与热学特性,近年来,基于金刚石的高频大功率器件受到广泛关注,对于金属-金刚石肖特基结而言,具有较高的击穿电压和较小的串联电阻,所以金属-金刚石这种金半结具有非常好的发展前景.本文通过第一性原理方法去研究金属铝-金刚石界面电子特性与肖特基势垒的高度.界面附近原子轨道的投影态密度的计算表明:金属诱导带隙态会在金刚石一侧产生,并且具有典型的局域化特征,同时可以发现电子电荷转移使得Fermi能级在金刚石一侧有所提升.电子电荷在界面的重新分布促使界面形成新的化学键,使得金属铝-氢化金刚石形成稳定的金半结.特别地,我们通过计算平均静电势的方法得到金属铝-氢化金刚石界面的势垒高度为1.03 eV,该值与金属诱导带隙态唯像模型计算的结果非常接近,也与实验值符合得很好.本文的研究可为金属-金刚石肖特基结二极管的研究奠定理论基础,也可为金刚石基金半结大功率器件的研究提供理论参考.     

过氧烷基自由基分子内氢迁移反应类速率常数的计算

过氧烷基自由基分子内氢迁移是低温燃烧反应中的一类重要基元反应. 本文用等键反应方法计算了该类反应的动力学参数. 所有反应物、过渡态、产物的几何结构均在B3LYP/6-311+G(d,p)水平下优化得到. 本文提出了用过渡态反应中心几何结构守恒作为反应类判据, 并将该分子内氢迁移反应分为四类, 包括(1,3)、(1,4)、(1,5)、(1,n) (n=6, 7, 8)氢迁移类. 分别将这4 类反应类中最小反应体系作为类反应的主反应, 并分别在B3LYP/6-311+G(d,p)低水平和CBS-QB3 高水平下得到其近似能垒和精确能垒. 其余氢迁移反应作为目标反应, 在B3LYP/6-311+G(d,p)低水下计算得到其近似能垒, 再采用等键反应方法校正得到目标反应的精确反应势垒和精确速率常数. 研究表明, 采用等键反应方法只需在低水平用从头算计算就可以得到大分子反应体系的高精度能垒和速率常数值, 且本文按等键反应本质的分类方法更能揭示反应类的本质, 并对反应类的定义给出了客观标准. 本文的研究为碳氢化合物低温燃烧模拟中重要的过氧烷基分子内氢迁移反应提供了准确的动力学参数.     

双势垒InAs/InP纳米线异质结热电子制冷机

研究了具有不同温度和不同化学势的两个热库中电子通过一个双势垒InAs/InP纳米线异质结进行的传输.利用传输矩阵法得到了电子的传输概率,进而计算得到电子传输所产生的热流.通过数值计算给出了热电子制冷机的性能特征曲线.进一步分析了势垒宽度和势阱宽度对制冷机工作性能的影响.研究发现,当势阱宽度一定时,随着势垒宽度变大共振中心能级的位置变大,共振能级宽度变小,同一偏压对应的制冷率变小,相对制冷系数变大.当势垒宽度一定时,随着势阱宽度变大,同一偏压对应的相对制冷系数变小.当势垒和势阱宽度同时变化时,得到的曲线与势垒宽度一定势阱宽度变化时得到的曲线基本相似.这表明制冷率和相对制冷系数主要受势阱宽度变化的影响.     

Modeling of 4H--SiC multi-floating-junction Schottky barrier diode

This paper develops a new and easy to implement analytical model for the specific on-resistance and electric field distribution along the critical path for 4H-SiC multi-floating junction Schottky barrier diode. Considering the charge compensation effects by the multilayer of buried opposite doped regions, it improves the breakdown voltage a lot in comparison with conventional one with the same on-resistance. The forward resistance of the floating junction Schottky barrier diode consists of several components and the electric field can be understood with superposition concept, both are consistent with MEDICI simulation results. Moreover, device parameters are optimized and the analyses show that in comparison with one layer floating junction, multilayer of floating junction layer is an effective way to increase the device performance when specific resistance and the breakdown voltage are traded off. The results show that the specific resistance increases 3.2 mΩ·cm 2 and breakdown voltage increases 422 V with an additional floating junction for the given structure.     

若干In2Se3 化合物的晶体结构与电子特性

等离激元是金属中自由电子的集体振荡,其在物理,生物、化学、能源、信息等领域具有重要的应用前景。近些年来对等离激元量子效应研究的深入开展使得等离激元研究迈入了新阶段。本文首先简要介绍了等离激元的两个基本特性：光压缩效应和局域电场增强效应;随后回顾了量子等离激元方面的最新的进展,包括量子纠缠效应,量子尺寸效应,量子遂穿效应,等离激元在台阶势垒处的反射与激发,等离激元对电子相干效应的增强;最后对量子等离激元研究进行了总结和展望。     

α-、β-环糊精对加巴喷丁的包合作用及其稳定性的理论研究

加巴喷丁作为新一代抗癫痫药物的代表,具有口服吸收快、毒副作用小、治疗效果好等诸多优点,但由于其容易脱水缩合形成具有一定毒性的3,3-亚戊基丁内酰胺,导致药物制剂生产受到部分限制.为了减少或抑制副反应的发生,本文采用密度泛函理论(DFT)的B3LYP方法,研究在真空以及水溶液中α-、β-环糊精包合加巴喷丁药物分子的过程,以及加巴喷丁在环糊精空腔中脱水缩合反应的分子机制及反应势垒.结果表明:在真空以及水溶液中α-、β-环糊精与加巴喷丁都能够形成较为稳定的包合物,但β-环糊精包合效果更优;而且包合后,加巴喷丁在环糊精空腔中的自身缩合势垒显著升高,特别是包合物B-β-CD_s(氨基质子化类型的加巴喷丁的活性基团与β-环糊精小口端结合并且其六元环置于环糊精空腔中),其势垒在真空以及水溶液中分别达到了331.353 kJ/mol、283.538 kJ/mol,远高于包合前的127.86 kJ/mol、137.88 kJ/mol.由此,证明α-、β-环糊精对加巴喷丁的包合作用可以有效抑制加巴喷丁缩合生成内酰胺的副反应.     

High energy electron radiation effect on Ni/4H-SiC SBD and Ohmic contact

The Ni/4H-SiC Schottky barrier diodes (SBDs) and transfer length method (TLM) test patterns of Ni/4H-SiC Ohmic contacts were fabricated, and irradiated with 1~MeV electrons up to a dose of 3.43× 10¹⁴~e/cm^-2. After radiation, the forward currents of the SBDs at 2~V decreased by about 50%, and the reverse currents at -200~V increased by less than 30%. Schottky barrier height (φ _B ) of the Ni/4H-SiC SBD increased from 1.20~eV to 1.21~eV under 0~V irradiation bias, and decreased from 1.25~eV to 1.19~eV under -30~V irradiation bias. The degradation of φ _B could be explained by the variation of interface states of Schottky contacts. The on-state resistance (R_s) and the reverse current increased with the dose, which can be ascribed to the radiation defects in bulk material. The specific contact resistance (\rho_c) of the Ni/SiC Ohmic contact increased from 5.11× 10⁵~Ωega.cm² to 2.97× 10^-4~Ωega.cm².     

一维三方势垒量子隧穿特性的研究

本文通过严格求解定态薛定谔方程,研究了一维对称三方势垒的量子隧穿特性,解析地给出透射系数的精确表达式,并且数值模拟了势垒高度、势垒间距以及粒子入射能量对透射系数的影响.结果表明：当取不同的势垒宽度,或者不同的粒子入射能量时,透射系数随着势垒间距的增加而呈现出明显的周期式振荡.将一维对称双方势垒和三方势垒进行比较,透射系数随着势垒间距的增大,均呈现周期性振荡,并且振荡周期相同,但三方势垒振荡更剧烈,振幅越大,并且三方对称势垒是双峰曲线,而双方对称势垒是单峰曲线.该特性为设计新型纳米器件以及共振隧穿量子器件等提供理论指导.     

Influence of geometrical parameters on the behaviour of SiC merged PiN Schottky rectifiers with junction termination extension

This paper investigates the behaviours of 4H--SiC merged PiN Schottky (MPS) rectifiers with junction termination extension (JTE) by extensive numerical simulations. The simulated results show that the present model matches the experimental data very well. The influences of the JTE design parameters such as the doping concentration and length of the JTE on the breakdown characteristics are discussed in detail. Then the temperature sensitivity of the forward behaviour is studied in terms of the different designs of 4H--SiC MPS with JTE, which provides a particularly useful guideline for the optimal design of MPS rectifiers with JTE.     

Characterization of ion-implanted 4H-SiC Schottky barrier diodes

Ion-implantation layers are fabricated by multiple nitrogen ion-implantations (3 times for sample A and 4 times for sample B) into a p-type 4H-SiC epitaxial layer. The implantation depth profiles are calculated by using the Monte Carlo simulator TRIM. The fabrication process and the I--V and C--V characteristics of the lateral Ti/4H-SiC Schottky barrier diodes (SBDs) fabricated on these multiple box-like ion-implantation layers are presented in detail. Measurements of the reverse I--V characteristics demonstrate a low reverse current, which is good enough for many SiC-based devices such as SiC metal--semiconductor field-effect transistors (MESFETs), and SiC static induction transistors (SITs). The parameters of the diodes are extracted from the forward I--V and C--V characteristics. The values of ideality factor n of SBDs for samples A and B are 3.0 and 3.5 respectively, and the values of series resistance R_\rm s are 11.9 and 1.0~kΩ respectively. The values of barrier height φ _\rm B of Ti/4H-SiC are 0.95 and 0.72 eV obtained by the I--V method and 1.14 and 0.93 eV obtained by the C--V method for samples A and B respectively. The activation rates for the implanted nitrogen ions of samples A and B are 2\% and 4\% respectively extracted from C--V testing results.