Theoretical study on the improvement of the doping efficiency of Al in 4H-SiC by co-doping group-ⅣB elements

The p-type doping efficiency of 4H silicon carbide(4H-SiC)is rather low due to the large ionization energies of p-type dopants.Such an issue impedes the explora...     

Electronic structure and optical properties of Al and Mg co-doped GaN

The electronic structure and optical properties of Al and Mg co-doped GaN are calculated from first principles using density function theory with the plane-wave ultrasoft pseudopotential method.The results show that the optimal form of p-type GaN is obtained with an appropriate Al:Mg co-doping ratio rather than with only Mg doping.Al doping weakens the interaction between Ga and N,resulting in the Ga 4s states moving to a high energy region and the system band gap widening.The optical properties of the co-doped system are calculated and compared with those of undoped GaN.The dielectric function of the co-doped system is anisotropic in the low energy region.The static refractive index and reflectivity increase,and absorption coefficient decreases.This provides the theoretical foundation for the design and application of Al–Mg co-doped GaN photoelectric materials.     

Ge，Al掺杂锰硅化合物Mn4Si7的第一性原理计算

基于密度泛函理论（DFT）的第一性原理计算方法,对本征Mn4Si7以及Ge,Al单掺杂和共掺杂Mn4Si7的晶体结构,能带结构,态密度以及光学性质进行了计算和分析.计算结果表明：本征态Mn4Si7的禁带宽度为0.810 eV,为直接带隙半导体材料,掺杂后晶体结构稍微变化,禁带宽度减小,且共掺杂时禁带宽度最小,电导率最好.Al以及Ge,Al共同掺杂时会产生杂质能级.掺杂后光子能量向低能级方向移动,光电导率,光吸收,反射系数都有所增大,说明掺杂改善了Mn4Si7的光学性质,从而可以提高光伏发电效率.     

Assessing the effect of hydrogen on the electronic properties of 4H-SiC

As a common impurity in 4H silicon carbide (4H-SiC), hydrogen (H) may play a role in tuning the electronic properties of 4H-SiC. In this work, we systemically explore the effect of H on the electronic properties of both n-type and p-type 4H-SiC. The passivation of H on intrinsic defects such as carbon vacancies (V_C) and silicon vacancies (V_Si) in 4H-SiC is also evaluated. We find that interstitial H at the bonding center of the Si-C bond (H_i^bc) and interstitial H at the tetrahedral center of Si (H_i^Si-te) dominate the defect configurations of H in p-type and n-type 4H-SiC, respectively. In n-type 4H-SiC, the compensation of H_i^Si-te is found to pin the Fermi energy and hinder the increase of the electron concentration for highly N-doped 4H-SiC. The compensation of H_i^bc is negligible compared to that of V_C on the p-type doping of Al-doped 4H-SiC. We further examine whether H can passivate V_C and improve the carrier lifetime in 4H-SiC. It turns out that nonequilibrium passivation of V_C by H is effective to eliminate the defect states of V_C, which enhances the carrier lifetime of moderately doped 4H-SiC. Regarding the quantum-qubit applications of 4H-SiC, we find that H can readily passivate V_Si during the creation of V_Si centers. Thermal annealing is needed to decompose the resulting V_Si-nH (n=1-4) complexes and promote the uniformity of the photoluminescence of V_Si arrays in 4H-SiC. The current work may inspire the impurity engineering of H in 4H-SiC.     

Zn空位对Al-P共掺杂ZnO电子结构影响的第一性原理计算

采用第一性原理平面波赝势法计算ZnO（Al,P）体系的晶格参数和电子结构,重点分析Zn空位对体系晶体结构、形成能、态密度的影响.计算结果表明：Al和P共掺杂过程中,Al_Zn-P_Zn有更低的形成能,能带分析呈现n型.并随着Zn空位浓度的增大使得掺杂后的晶胞体积减小,晶格常数c先增大后减小.存在Zn空位的掺杂体系形成能比Al_Zn-P_O掺杂体系低,体系较稳定.能带分析呈现p型趋势.Al和P以1∶2的比例掺杂时,体系的形成能降低,体系更稳定;同时,比较1个V_Zn和2个V_Zn的Al_Zn-P_Zn共掺杂体系的能带结构发现,随着Zn空位浓度增大,带隙增大,体系p型化特征增强.Al_Zn-2P_Zn共掺杂体系带隙减小为0.56 eV,更有利于提高其导电性质.然而出现2V_Zn后,带隙增大为0.73 eV,小于本征ZnO带隙,p型化程度更强烈;此外态密度分析表明2V_Zn的Al_Zn-2P_Zn共掺杂使得态密度更加分散,更多的电子穿过费米能级使得p型化更明显.因此,将Al/P按1∶2的比例共掺且Zn空位增至2个时,可以获得导电性能更好的p型ZnO.     

Al掺杂浓度对ZnO陶瓷释能电阻材料性能的影响

为了制备ZnO释能电阻并研究Al掺杂浓度对ZnO释能电阻材料的影响,通过改进的制陶工艺制备了不同Al掺杂浓度的ZnO导电陶瓷。实验结果表明,Al掺杂浓度对ZnO释能电阻的导电性、能量密度和线性度均有较大的影响。Al的掺杂能较好地改善ZnO释能电阻的线性度,非线性系数可低至1.02;Al掺杂能很好地控制ZnO的电阻率,使其达到0.54 Ω·cm;Al掺杂还能较好地改善ZnO陶瓷的均匀性和密度,从而提高ZnO释能电阻的能量吸收密度,能量吸收密度高达720 J/cm³,较金属释能材料高出2~3倍。     

栅漏间表面外延层对4H-SiC功率MESFET击穿 特性的改善机理与结构优化

本文提出了一种带栅漏间表面p型外延层的新型MESFET结构并整合了能精确描述4H-SiC MESFET工作机理的数值模型,模型综合考虑了高场载流子饱和、雪崩碰撞离化以及电场调制等效应. 利用所建模型分析了表面外延层对器件沟道表面电场分布的改善作用,并采用突变结近似法对p型外延层参数与器件输出电流(I_ds)和击穿电压(V_B)的关系进行了研究.结果表明,通过在常规MESFET漏端处引入新的电场峰来降低栅极边缘的强电场峰并在栅漏之间的沟道表面引入p-n结内建电场进一步降低电场峰值,改善了表面电场沿电流方向的分布.通过与常规结构以及场板结构SiC MESFET的特性对比表明,本文提出的结构可以明显改善SiC MESFET的功率特性.此外,针对文中给定的器件结构,获得了优化的设计方案,选择p型外延层厚度为0.12 μupm,掺杂浓度为5× 10¹⁵ cm^-3,可使器件的V_B提高33%而保持I_ds基本不变.     

(Al,Ga,In)和2N择优位向重共掺对ZnO导电性能影响的研究

目前,虽然Zn1-xT Mx O1-y Ny(TM=Al,Ga,In)p型掺杂的理论计算研究已有报道,但是,掺杂均是随机的,没有考虑ZnO的非对称性进行择优位向掺杂.因此,本研究采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,构建TM:N=1:2比例择优位向共掺,共设六种不同的Zn1-xT Mx O1-y Ny(TM=Al,Ga,In.x=0.03125,y=0.0625)超胞模型,并分别进行几何结构优化、态密度分布和能带结构分布的计算.结果表明,重掺杂条件下,择优位向共掺后,同类择优位向共掺的体系中,TM-N沿c轴方向成键体系的电导率大于垂直于c轴方向成键体系的电导率.不同类TM-N沿c轴方向成键共掺的体系中,In-N沿c轴方向成键共掺时ZnO的电导率最强,电离能最小,Bohr半径最大,In-N沿c轴方向成键共掺对ZnO p型导电更有利.因此,TM:N=1:2比例择优位向共掺,对设计和制备导电性能更强的ZnO功能材料具有一定的理论指导作用.     

Recent progress of the native defects and p-type doping of zinc oxide

Zinc oxide(ZnO) is a compound semiconductor with a direct band gap and high exciton binding energy.The unique property,i.e.,high efficient light emission at ultraviolet band,makes ZnO potentially applied to the short-wavelength light emitting devices.However,efficient p-type doping is extremely hard for ZnO.Due to the wide band gap and low valence band energy,the self-compensation from donors and high ionization energy of acceptors are the two main problems hindering the enhancement of free hole concentration.Native defects in ZnO can be divided into donor-like and acceptorlike ones.The self-compensation has been found mainly to originate from zinc interstitial and oxygen vacancy related donors.While the acceptor-like defect,zinc vacancy,is thought to be linked to complex shallow acceptors in group-VA doped ZnO.Therefore,the understanding of the behaviors of the native defects is critical to the realization of high-efficient p-type conduction.Meanwhile,some novel ideas have been extensively proposed,like double-acceptor co-doping,acceptor doping in iso-valent element alloyed ZnO,etc.,and have opened new directions for p-type doping.Some of the approaches have been positively judged.In this article,we thus review the recent(2011-now) research progress of the native defects and p-type doping approaches globally.We hope to provide a comprehensive overview and describe a complete picture of the research status of the p-type doping in ZnO for the reference of the researchers in a similar area.     

掺杂浓度对p-GaAs的带隙变窄的影响

用光致荧光的方法对分子束外延生长的(110)方向的掺Be的GaAs带隙变窄随掺杂浓度的变化进行研究。结果表明:对于P-GaAs,带隙变窄主要是价带上移造成的,杂质能级(带)相对导带的位置不变。因此,电离能随着掺杂浓度的增加而减小。     

金属元素掺杂对TiAl合金力学性能的影响

利用基于密度泛函理论的第一性原理方法研究了金属元素X (X分别表示V, Nb, Ta, Cr, Mo和W)掺杂对TiAl合金性能的影响. 研究发现, 掺杂可以有效减小合金的各向异性, 增强Ti-Al 原子间的相互作用, 同时增强金属键性, 减弱共价键性, 有利于塑性变形. 在相同的压力下, 不同的掺杂浓度和掺杂元素对体积的影响不同. 通过计算不同掺杂体系的弹性常数、体弹模量和剪切模量可知: 当掺杂浓度为6.25%时, 相对于V, Nb和Ta, Cr, Mo和W掺杂能较好地改善TiAl金属间化合物的韧性; 当掺杂浓度为12.5%时, 相对其他掺杂元素Mo的韧化作用最强. 从Mo掺杂后TiAl体系的分波态密度和电荷密度图, 发现Mo和Ti 原子发生强烈的s-s, p-p, d-d电子相互作用, 有效地束缚了合金中Ti和Al原子的迁移, 有助于提高合金的稳定性和强度.     

A simulation study on p-doping level of polymer host material in P3HT:PCBM bulk heterojunction solar cells

In this study,we investigate the influence of doping on the charge transfer and device characteristics parameters in the bulk heterojunction solar cells based on poly(3-hexylthiophene)(P3HT) and a methanofuUerene derivative(PCBM).Organic semiconductors are also known to be not pure and they have defects and impurities,some of them are being charged and act as p-type or n-type dopants.Calculations of the solar cell characteristics parameters versus the p-doping level have been done at three different n-dopings(N_d) that consist of 5 × 10~(17) cm~(-3),10~(18) cm~(-3),and 5 × 10~(18) cm~(-3).We perform the analysis of the doping concentration through the drift-diffusion model,and calculate the current and voltage doping dependency.We find that at three different n-dopant levels,optimum p-type doping is about N_p = 6 × 10~(18) cm~(-3).Simulation results have shown that by increasing doping level,V_(oc) monotonically increases by doping.Cell efficiency reaches its maximum at somewhat higher doping as FF has its peak at N_p = 3 × 10~(18) cm~(-3).Moreover,this paper demonstrates that the optimum value for the p-doping is about N_p = 6 × 10~(18) cm~(-3) and optimum value for n-dopant is N_d = 10~(18) cm~(-3),respectively.The simulated results confirm that doping considerably affects the performance of organic solar cells.     

Ag-N共掺p型ZnO的第一性原理研究

采用基于密度泛函理论的第一性原理赝势法对Ag-N共掺杂ZnO体 系以及间隙N和间隙H掺杂p型ZnO: (Ag, N)体系的缺陷形成能和离化能进行了研究. 结果表明, 在Ag_Zn和N_O所形成的众多受主复合体中, Ag_Zn-N_O受主对不仅具有较低的缺陷形成能同时其离化能也相对较小, 因此, Ag_Zn-N_O受主对的形成是Ag-N共掺ZnO体系实现p型导电的主要原因. 研究发现, 当ZnO: (Ag, N)体系有额外间隙N原子存在时, Ag_Zn-N_O受主对容易与N_i形成Ag_Zn-(N₂)_{m O}施主型缺陷, 该施主缺陷的形成降低了Ag-N共掺ZnO的掺杂效率因而不利于p型导电. 当间隙H引入到ZnO: (Ag, N)体系时, H_i易与Ag_Zn-N_O受主对形成 受主-施主-受主复合结构(Ag_Zn-H_i-N_O), 此复合体的形成不仅提高了Ag_Zn-N_O受主对在ZnO中的固溶度, 同时还能使其受主能级变得更浅而有利于p型导电. 因此, H辅助Ag-N共掺ZnO可能是一种有效的p型掺杂手段. 关键词： p型ZnO 缺陷形成能 受主离化能 第一性原理     

铈铕共掺高钆氧化物玻璃的发光性能及能量传递效应

在还原气氛下, 采用高温熔融法制备了Eu²⁺/Ce³⁺共掺的高钆氧化物玻璃. 荧光性能测试显示, Ce³⁺能够有效地敏化Eu²⁺的发光, 使Eu²⁺的发光强度增强了2.3倍; 测试对比了Ce³⁺ 发光的荧光寿命随Eu²⁺的掺入前后的变化情况, 计算得出Ce³⁺→Eu²⁺ 的能量传递效率可达61.5%, 并进一步探讨了其能量传递机理. 研究表明: 在高钆氧化物玻璃中, 采用Eu²⁺ 和Ce³⁺ 共掺的方法可有效地增强Eu²⁺ 的发光性能和闪烁性能. 关键词： 发光玻璃 能量传递 荧光寿命     

Ag掺杂AlN半导体光电性质的第一性原理研究

采用基于密度泛函理论的第一性原理平面波超软赝势法,对Ag掺杂AlN 32原子超晶胞体系进行几何结构优化,计算并分析体系的电子结构、磁性和光学性质.结果表明:Ag掺杂后,Ag4d态电子与其近邻的N2p态电子发生杂化,引入杂质带形成受主能级,实现p型掺杂,使体系的导电能力增强,同时表现出金属性和弱磁性,其净磁矩为1.38μ_в.掺杂形成的N-Ag键电荷集居数较小,表现出强的离子键性质.掺杂后体系的介电函数虚部和光吸收谱在低能区出现新的峰值,同时复折射率函数在低能区发生变化,吸收边向低能方向延展,体系对长波吸收加强,能量损失明显减小.     

Photoluminescence in fluorescent 4H-SiC single crystal adjusted by B,Al,and N ternary dopants

This paper reports the sensitive effect of photoluminescence peak intensity and transmittance affected by B, Al, and N dopants in fluorescent 4H-SiC single crystals. The crystalline type, doping concentration, photoluminescence spectra,and transmission spectra were characterized at room temperature. It is found that the doped 4H-SiC single crystal emits a warm white light covering a wide range from 460 nm to 720 nm, and the transmittance increases from ~10% to ~60%with the fluctuation of B, Al, and N ternary dopants. With a parameter of C_(D-A), defined by B, Al, and N concentration, the photoluminescence and transmittance properties can be adjusted by optimal doping regulation.     

Fabrication and characteristics of lateral Ti/4H-SiC Schottky barrier diodes

This paper describes the fabrication and characteristics of the lateral Ti/4H-SiC Schottky barrier diodes (SBDs). SBDs are fabricated by nitrogen ion implantation into p-type 4H-SiC epitaxial layer. The implant depth profile is simulated using the Monte Carlo simulator TRIM. Measurements of the reverse I－V characteristics demonstrate a low reverse current, that is good enough for many SiC-based devices such as SiC metal-semiconductor field-effect transistors, and SiC static induction transistors. The parameters of the diodes are extracted from the forward I－V characteristics. The barrier height φ_b of Ti/4H-SiC is 0.95 eV.     

Fe掺杂对CdS光学特性的影响

采用低压金属有机化学气相沉积技术,在固定源流量的条件下,通过调节衬底温度(270~360℃)生长了不同Fe掺杂浓度的CdS薄膜。光谱测量表明低铁掺杂对CdS晶格振动的影响较小,但对光致发光性质影响较为明显。样品的光致发光谱包括两部分:2.5eV附近带-带跃迁的发光以及2.0~2.4eV之间与缺陷相关的发光。随着铁含量的增加,带-带跃迁逐渐被抑制,发光光谱被缺陷相关的发光主导,同时薄膜的电导也由n型转为p型,说明Fe离子掺入在薄膜引入了受主杂质。通过不同激发密度下的光致发光光谱测量,我们将2.0~2.4eV的发光归结为铁受主相关的D-A对发射,并根据掺杂浓度和发光峰位置估算了Fe受主的能级位置。     

Nd~(3+)/Yb~(3+)共掺磷酸盐玻璃光纤的发光与激光特性研究

以970 nm和808 nm半导体激光器作为抽运源,从光纤长度和抽运功率两个方面,探讨了Nd~(3+)/Yb~(3+)摩尔浓度比约为4:1的共掺磷酸盐玻璃光纤的发光与激光特性.在970 nm抽运下,光纤光谱以Yb~(3+)离子的发光为主,但Yb~(3+)→Nd~(3+)能量传递会对光纤光谱(激光和受激放大自发辐射)产生调制作用,调制作用随970 nm抽运功率或光纤长度的增加而显著,甚至出现显著的双波长激光现象.尽管玻璃样品中Nd~(3+)→Yb~(3+)的能量传递效率ηNd→Yb高达64%,但在808 nm抽运下,激光峰始终在1053 nm附近产生,且与808 nm抽运功率大小和光纤长度无关.为解释这一现象,推导了考虑Nd~(3+)离子受激辐射的能量传递模型.从理论模型来看,Nd~(3+)→Yb~(3+)能量传递作用随Nd~(3+)离子受激辐射信号光强度的增加而迅速减弱,这与该光纤实际测试的荧光光谱随808 nm抽运功率的变化规律相符合.因此,当采用Nd~(3+)离子来敏化Yb~(3+)离子时,需要考虑Nd~(3+)离子的受激辐射对Nd~(3+)→Yb~(3+)能量传递的抑制作用.     

Identification of the double and single acceptor state of isolated NiGa in GaAs

The question of the exact energy positions of isolated Ni_Ga as well as their optical and electrical properties have not yet been fully clarified in GaAs. We present a systematic study by deep-level transient spectroscopy, deep-level optical spectroscopy and optical absorption performed on several Ni-doped GaAs materials: n- and p-type LEC (liquid-encapsulated Czochralski) grown and p-type layers grown by liquid-phase epitaxy (LPE). All the electrical and optical results are up to now relatively coherent with the following identifications: (i) the double-acceptor charge state (Ni⁺ /Ni²⁺) is at E_c - 0.4 eV, (ii) the single-acceptor charge state (Ni²⁺ / Ni³⁺) is at E_v + 0.2 eV. However, when Ni is introduced during LPE in p-type materials we do not detect the Ni²⁺ /Ni³⁺ level which suggest a very low solubility of Ni in the LPE growth conditions.