石墨烯过渡层对金属/SiC接触肖特基势垒调控的第一性原理研究

由于SiC禁带宽度大,在金属/SiC接触界面难以形成较低的势垒,制备良好的欧姆接触是目前SiC器件研制中的关键技术难题,因此,研究如何降低金属/SiC接触界面的肖特基势垒高度(SBH)非常重要.本文基于密度泛函理论的第一性原理赝势平面波方法,结合平均静电势和局域态密度计算方法,研究了石墨烯作为过渡层对不同金属(Ag,Ti,Cu,Pd,Ni,Pt)/SiC接触的SBH的影响.计算结果表明,单层石墨烯可使金属/SiC接触的SBH降低;当石墨烯为2层时,SBH进一步降低且Ni,Ti接触体系的SBH呈现负值,说明接触界面形成了良好的欧姆接触;当石墨烯层数继续增加,SBH不再有明显变化.通过分析接触界面的差分电荷密度以及局域态密度,SBH降低的机理可能主要是石墨烯C原子饱和了SiC表面的悬挂键并降低了金属诱生能隙态对界面的影响,并且接触界面的石墨烯及其与金属相互作用形成的混合相具有较低的功函数.此外,SiC/石墨烯界面形成的电偶极层也可能有助于势垒降低.     

非对称氧掺杂对石墨烯/二硒化钼异质结肖特基势垒的调控

在纳米逻辑器件中,制造低的肖特基势垒仍然是一个巨大的挑战.本文采用密度泛函理论研究了非对称氧掺杂对石墨烯/二硒化钼异质结的结构稳定性和电学性质的影响.结果表明石墨烯与二硒化钼形成了稳定的范德瓦耳斯异质结,同时保留了各自的电学特性,并且形成了0.558 eV的n型肖特基势垒.此外,能带和态密度数据表明非对称氧掺杂可以调控石墨烯/二硒化钼异质结的肖特基接触类型和势垒高度.当氧掺杂在界面内和界面外时,随着掺杂浓度的增大,肖特基势垒高度都逐渐降低.特别地,当氧掺杂在界面外时, n型肖特基势垒高度可以降低到0.112 eV,提高了电子的注入效率.当氧掺杂在界面内时, n型肖特基接触转变为欧姆接触.平面平均电荷密度差分显示随着掺杂浓度的增大,界面电荷转移数量逐渐增多,导致费米能级向二硒化钼导带底移动,证实了随着氧掺杂浓度增大肖特基势垒逐渐降低,并由n型肖特基向欧姆接触的转变.研究结果将对基于石墨烯的范德瓦耳斯异质结肖特基势垒调控提供理论指导.     

TiAl3 和Ti/TiAl3 非合金化电极n型GaN欧姆接触的实现

在不进行合金化的情况下,首次直接采用TiAl3合金材料作为金属接触电极.在蓝宝石衬底上生长的n型载流子浓度为2×1018 cm-3的GaN上,成功地得到低接触电阻的欧姆接触,并由环形传输线模型方法测得比接触电阻率为3×10-5 Ω*cm2.与通常n型欧姆接触采用的Ti/Al双层结构比较,TiAl3合金结构更容易形成非合金化的n型欧姆接触.在此实验基础上,进一步分析了N空位和界面层处的TiAl3在形成非合金化或低温退火欧姆接触中发挥的作用,由此设计的Ti/TiAl3/Ni/Au接触结构,在TiAl3合金结构基础上明显地降低了接触电阻率.     

二硫化钨/石墨烯异质结的界面相互作用及其肖特基调控的理论研究

采用第一性原理方法研究了二硫化钨/石墨烯异质结的界面结合作用以及电子性质,结果表明在二硫化钨/石墨烯异质结中,其界面相互作用是微弱的范德瓦耳斯力.能带计算结果显示异质结中二硫化钨和石墨烯各自的电子性质得到了保留,同时,由于石墨烯的结合作用,二硫化钨呈现出n型半导体.通过改变界面的层间距可以调控二硫化钼/石墨烯异质结的肖特基势垒类型,层间距增大,肖特基将从p型转变为n型接触.三维电荷密度差分图表明,负电荷聚集在二硫化钨附近,正电荷聚集在石墨烯附近,从而在界面处形成内建电场.肖特基势垒变化与界面电荷流动密切相关,平面平均电荷密度差分图显示,随着层间距逐渐增大,界面电荷转移越来越弱,且空间电荷聚集区位置向石墨烯层方向靠近,导致费米能级向上平移,证实了肖特基势垒随着层间距的增加由p型接触向n型转变.本文的研究结果将为二维范德瓦耳斯场效应管的设计与制作提供指导.     

非金属元素掺杂二硒化钨/石墨烯异质结对其肖特基调控的理论研究

采用平面波超软赝势方法研究了非金属元素掺杂对二硒化钨/石墨烯肖特基电子特性的影响.研究表明二硒化钨与石墨烯层间以范德瓦耳斯力结合形成稳定的结构.能带结果表明二硒化钨与石墨烯在稳定层间距下形成n型肖特基势垒.三维电子密度差分图表明石墨烯中的电子向二硒化钨移动,使二硒化钨表面带负电,石墨烯表面带正电,界面形成内建电场.分析表明,将非金属原子掺杂二硒化钨可以有效地调控二硒化钨/石墨烯肖特基势垒的类型和高度. C, O原子掺杂二硒化钨时,肖特基类型由p型转化为n型,并有效降低了肖特基势垒的高度; N, B原子掺杂二硒化钨时,掺杂二硒化钨体系表现出金属性,与石墨烯接触表现为欧姆接触.本文结果可为二维场效应晶体管的设计与制作提供相关指导.     

二维Janus结构的PdSSe/石墨烯接触特性的第一性原理探究

Janus结构由于其两侧的原子不同,存在一个内建电场.在本工作中,将具有Janus结构的六角PdSSe与石墨烯复合,构成范德瓦尔斯异质结构.通过基于密度泛函理论的第一性原理计算对其几何结构和电子结构进行了研究.计算中考虑了两种堆叠方式,即Se侧与石墨烯接触和S侧与石墨烯接触.当S侧与石墨烯接触时,体系具有更小的平衡间距和更大的电荷转移,结合能更低. S侧与石墨烯接触时形成了为n型欧姆接触;Se侧与石墨烯接触时形成了势垒极低的n型肖特基接触.最后,讨论了垂直应变对接触特性的影响.通过施加垂直应变,PdSSe/石墨烯的接触类型具有显著的可调性.     

GaN/VSe2范德瓦耳斯异质结电接触特性及调控效应

降低金属-半导体界面的肖特基势垒并实现欧姆接触对于研发高性能肖特基场效应管非常重要.鉴于实验上已成功制备GaN及1T-VSe₂单层,本文理论构建GaN/1T-VSe₂异质结模型,并利用基于密度泛函理论的第一性原理研究了其稳定性、肖特基势垒特性及其调控效应.计算的形成焓及淬火分子动力学模拟表明构建的异质结是稳定的.研究表明:本征异质结为p型肖特基接触,同时发现施加拉伸或压缩应变,异质结始终保持p型肖特基接触不变,没有出现欧姆接触.而施加外电场则不同,具有明显的调控效应,较高的正向电场能使异质结从肖特基接触转变为欧姆接触,较高的反向电场能导致p型肖特基接触转变为n型肖特基接触.特别是实施化学掺杂,异质结较容易实现由肖特基接触到欧姆接触的转变,例如引入B原子能使GaN/1T-VSe₂异质结实现典型的欧姆接触,而C和F原子掺杂,能使GaN/1T-VSe₂异质结实现准欧姆接触.这些研究对该异质结的实际应用提供了理论参考,特别是对于研发新型高性能纳米场效应管具有重要意义.     

电场对graphene/InSe范德瓦耳斯异质结肖特基势垒的调控

半导体与金属接触是制作纳电子和光电子器件时非常重要的问题,接触类型对器件的功能实现和性能影响很大.为了制备高性能多功能化器件,就必须对界面处的势垒高度和接触类型进行调控.采用基于密度泛函理论的第一性原理计算研究了外电场作用下graphene/In Se范德瓦耳斯异质结的电子结构.计算结果表明异质结中的graphene和In Se保留了各自的本征电子性质,在界面处形成了欧姆接触.外电场可以有效调控graphene/In Se异质结中的肖特基势垒,不但可以调控肖特基势垒的高度,而且可以调控界面接触类型.外电场还可以有效调控graphene和In Se界面电荷转移的数量和方向.     

GaN HEMT欧姆接触模式对电学特性的影响

本文制备了AlGaN/GaN HEMT器件中常规结构与带有纵向接触孔结构的两种接触电极,研究了该两种源欧姆接触模式对器件电学特性的影响.在相同条件下进行快速退火,发现在750?C下退火30 s后,常规结构还没有形成欧姆接触,而带有纵向欧姆接触孔的接触电极与外延片已经形成了良好的欧姆接触.同时,比较了Ti/Al/Ti/Au和Ti/Al/Ni/Au电极退火后表面形态,Ti/Al/Ni/Au具有更好的表面形貌.通过测试两种结构的HEMT器件后,发现采用纵向欧姆接触孔结构器件具有更高的跨导和饱和电流,但是也会在栅极电压为0.5—2 V之间产生严重的电流崩塌现象.     

低覆盖度的Au/GaN(0001)界面的同步辐射研究

利用同步辐射光电子能谱研究了低覆盖度Au在GaN(0001)表面的初始生长模式,肖特基势垒高 度以及界面的电子结构.结果表明，Au沉积初始阶段有界面的化学反应,随后呈三维岛状生长 .由光电子能谱实验确定的肖特基势垒高度为14 eV. 通过对界面价带谱和Au 4f芯能级谱 的分析,确定了界面化学反应的存在.利用线性缀加平面波方法计算了GaN(0001)和Au的价带 态密度并分析了化学反应产生的机理,认为在初始阶段界面形成了Au_Ga合金. 关键词： 同步辐射 光电子能谱 Au/GaN欧姆接触 态密度     

Formation of Ohmic contacts on laser irradiated n-type 6H-SiC without thermal annealing

In this work, KrF excimer laser irradiation of n-type SiC is used to form Ohmic contacts at the interfaces between the irradiated SiC and various types of metals with different work functions without subsequent thermal annealing. Ohmic contacts are formed between laser-treated 6H-SiC and Ti at a laser fluence of 0.7 J/cm². Moreover, in the fluence range of 0.7–1.3 J/cm², Ohmic characteristics are also observed between irradiated 6H-SiC and Au, which is a representative inert metal. The laser-induced heavy doping effect reduces the thickness of the Schottky barrier between the metal and SiC, and the formation of graphene sheets on the irradiated SiC surface reduces the barrier height, resulting in the direct formation of Ohmic contacts. Our findings thus demonstrate the potential of this laser treatment method to achieve Ohmic contacts between n-type SiC and a broad range of metal electrodes without requiring high-temperature annealing.     

Dependence of the Schottky barrier on the work function at metal/SiON/SiC(0001) interfaces identified by first-principles calculations

We report investigations based on density functional theory that clarify the dependence of the Schottky barrier height (SBH) on the work function of metals at metal/SiON interfaces formed on the 6H-SiC(0001) surface. We have found that the density of atoms in the Al layer affects neither its work function nor the SBH formed when the layer contacts with the SiON surface. More importantly, the SBH for the B overlayer is lower compared with that for the Al layer, reflecting a difference in the work function of the layers. The present result clearly indicates that Fermi-level pinning does not occur for SiON on SiC(0001), which means that the SBH is controllable for metal/SiON/SiC systems by changing the work function of metals.     

Influence of deep defects on electrical properties of Ni/4H-SiC Schottky diode

In this paper, we investigate the influence of deep level defects on the electrical properties of Ni/4H-SiC Schottky diodes by analyzing device current-voltage(I-V) characteristics and deep-level transient spectra(DLTS). Two Schottky barrier heights(SBHs) with different temperature dependences are found in Ni/4 H-SiC Schottky diode above room temperature. DLTS measurements further reveal that two kinds of defects Z_(1/2) and Ti(c)~a are located near the interface between Ni and SiC with the energy levels of E_C-0.67 eV and E_C-0.16 eV respectively. The latter one as the ionized titanium acceptor residing at cubic Si lattice site is thought to be responsible for the low SBH in the localized region of the diode, and therefore inducing the high reverse leakage current of the diode. The experimental results indicate that the Ti(c)~a defect has a strong influence on the electrical and thermal properties of the 4 H-SiC Schottky diode.     

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.     

Tuning the Schottky barrier in the arsenene/graphene van der Waals heterostructures by electric field

Using density functional theory calculations, we investigate the electronic properties of arsenene/graphene van der Waals (vdW) heterostructures by applying external electric field perpendicular to the layers. It is demonstrated that weak vdW interactions dominate between arsenene and graphene with their intrinsic electronic properties preserved. We find that an n-type Schottky contact is formed at the arsenene/graphene interface with a Schottky barrier of 0.54 eV. Moreover, the vertical electric field can not only control the Schottky barrier height but also the Schottky contacts (n-type and p-type) and Ohmic contacts (n-type) at the interface. Tunable p-type doping in graphene is achieved under the negative electric field because electrons can transfer from the Dirac point of graphene to the conduction band of arsenene. The present study would open a new avenue for application of ultrathin arsenene/graphene heterostructures in future nano- and optoelectronics.     

Modulation of Schottky barrier in XSi2N4/graphene (X=Mo and W) heterojunctions by biaxial strain

Reducing the Schottky barrier height (SBH) and even achieving the transition from Schottky contacts to Ohmic contacts are key challenges of achieving high energy efficiency and high-performance power devices. In this paper, the modulation effects of biaxial strain on the electronic properties and Schottky barrier of MoSi₂N₄ (MSN)/graphene and WSi₂N₄ (WSN)/graphene heterojunctions are examined by using first principles calculations. After the construction of heterojunctions, the electronic structures of MSN, WSN, and graphene are well preserved. Herein, we show that by applying suitable external strain to a heterojunction stacked by MSN or WSN — an emerging two-dimensional (2D) semiconductor family with excellent mechanical properties — and graphene, the heterojunction can be transformed from Schottky p-type contacts into n-type contacts, even highly efficient Ohmic contacts, making it of critical importance to unleash the tremendous potentials of graphene-based van der Waals (vdW) heterojunctions. Not only are these findings invaluable for designing high-performance graphene-based electronic devices, but also they provide an effective route to realizing dynamic switching either between n-type and p-type Schottky contacts, or between Schottky contacts and Ohmic contacts.     

Fermi Level Unpinning and Schottky Barrier Modification by Ti, Sc and V Incorporation at NiSi2/Si Interface

A new method is proposed to modify the Schottky barrier height （SBH） for nickel silicide/Si contact. Chemical and electrical properties for NiSi2/Si interface with titanium, scandium and vanadium incorporation are investigated by first-principles calculations. The metal/semiconductor interface states within the gap region are greatly decreased, which is related to the diminutions of junction leakage when Ti-cap is experimentally used in nickel silicide/Si contact process. It leads to an unpinning metal/semiconductor interface. The SBH obeys the Schottky-Mort theory. Compared to Ti substitution, the SBH for electrons is reduced for scandium and increases for vanadium.     

Single Metal Ohmic and Rectifying Contacts to ZnO Nanowires: A Defect Based Approach

Ohmic and rectifying metal contacts to semiconductor nanowires are integral to electronic device structures and typically require different metals and different process techniques to form. Here we show how a noble metal ion beam of Pt commonly used to pattern conducting contacts in electron microscopes can form both ohmic and Schottky/blocking contacts on ZnO nanowires by controlling native point defects at the intimate metal‐semiconductor interface. Spatially‐resolved cathodoluminescence spectroscopy on a nanoscale both laterally and in depth gauges the nature, density, and spatial distribution of specific native point defects inside the nanowires and at their metal interfaces. Combinations of electron and ion beam deposition, annealing, and sculpting of the same nanowire provide either low contact resistivity ohmic contacts or a high Schottky/blocking barrier with a single metal source. These results highlight the importance of native point defects distributed inside nanowires and their variation near interfaces with sculpting and annealing.     

High energy electron radiation effect on Ni and Ti/4H-SiCSchottky barrier diode at room temperature

This paper reports that Ni and Ti/4H-SiC Schottky barrier diodes (SBDs) were fabricated and irradiated with 1~MeV electrons up to a dose of 3.43×10¹⁴~e/cm². After radiation, the Schottky barrier height φ _B of the Ni/4H-SiC SBD increased from 1.20~eV to 1.21~eV, but decreased from 0.95~eV to 0.94~eV for the Ti/4H-SiC SBD. The degradation of φ _B could be explained by interface states of changed Schottky contacts. The on-state resistance R_S of both diodes increased with the dose, which can be ascribed to the radiation defects. The reverse current of the Ni/4H-SiC SBD slightly increased, but for the Ti/4H-SiC SBD it basically remained the same. At room temperature, φ _B of the diodes recovered completely after one week, and the R_S partly recovered.