第一性原理的广义梯度近似+U方法的纤锌矿Zn1-xMgxO极化特性与Zn0.75Mg0.25O/ZnO 界面能带偏差研究

在纤锌矿结构Zn_1-xMg_xO/ZnO异质结构中发现了高迁移率的二维电子气(2DEG), 2DEG 的产生很可能是由于界面上存在不连续极化, 而且2DEG通常也被认为是由极化电荷产生的结果. 为了探索2DEG的形成机理及其产生的根源, 研究Zn_1-xMg_xO合金的极化特性与ZnO/Zn_1-xMg_xO超晶格的能带排列是非常必要的. 基于第一性原理广义梯度近似+U方法研究了Zn_1-xMg_xO合金的自发极化随Mg组分x的变化关系, 其中极化特性的计算采用Berry-phase方法. 由于ZnO与Zn_1-xMg_xO 面内晶格参数大小相当, ZnO 与Zn_1-xMg_xO 的界面匹配度优良, 所以ZnO/Zn_1-xMg_xO 超晶格模型较容易建立. 计算了Mg_0.25Zn_0.75O/ZnO超晶格静电势的面内平均及其沿着Z(0001)方向上的宏观平均. (5+3)Mg_0.25Zn_0.75O/ZnO超晶格拥有较大的尺寸, 确保远离界面的Mg_0.25Zn_0.75O与ZnO区域与块体计算情况一致. 除此之外, 基于宏观平均为能量参考, 计算得到Mg_0.25Zn_0.75O/ZnO超晶格界面处价带偏差为0.26 eV, 并且导带偏差与价带偏差的比值处于合理区间, 这与近来实验上报道的结果相符. 除了ZnO在[0001]方向上产生自发极化外, 由于在ZnO中引入Mg杂质会产生应变应力, 导致Mg_xZn_1-xO层产生额外的极化值. 这样必然会在Mg_0.25Zn_0.75O/Zn界面处产生非连续极化现象, 促使单极性电荷在界面处积累, 从而在Mg_0.25Zn_0.75O/Zn超晶格中产生内在电场. 此外, 计算了Mg_0.25Zn_0.75O/ZnO超晶格的能带排列, 由于价带偏差Δ E_V=0.26 eV与导带偏差ΔE_C=0.33 eV, 表明能带遵循I型排列. Mg_0.25Zn_0.75O/ZnO 的这种能带排列方式足以让电子与空穴在势阱中产生禁闭作用. 2DEG在电子学与光电子学领域都有重要应用, 本文的研究结果将对Mg_0.25Zn_0.75O/ZnO 界面2DEG的设计与优化中起到重要作用, 并且可以作为研究其他Mg组分的Mg_xZn_1-xO/ZnO超晶格界面电子气特性的参考依据.     

衬底温度对PLD法生长的Mg0.05Zn0.95O薄膜结构和发光特性的影响

用脉冲激光沉积(PLD)法在不同温度的Si(111)衬底上成功制备了c轴择优取向的Mg_005Zn_095O薄膜.通过X射线衍射(XRD)和光致发光谱(PL)研究了衬底温度对Mg_005Zn_095O薄膜结构和发光特性的影响,探讨了薄膜的结晶质量与发光特性之间的关系.结果表明,在衬底温度为450℃时生长的Mg_005Zn_095O薄膜具有很好的c轴取向和较强的光致发光峰.室温下分别用激发波长为240,300和325nm的氙灯作为激发光源得到不同样品的PL谱,分析表明紫外发光峰和紫峰来源于自由激子的复合辐射且发光强度与薄膜的结晶质量密切相关,蓝绿发光峰与氧空位有关.此外,探讨了衬底温度影响紫外光致发光峰红移和蓝移的可能机理. 关键词： 005Zn_095O薄膜')" href="#">Mg_005Zn_095O薄膜 PLD 衬底温度 光致发光     

石英玻璃衬底上纤锌矿Mg0.25Zn0.75O薄膜的结构及光学性能

MgxZn1-xO材料是一种新型光电功能材料.采用溶胶凝胶法在石英玻璃上制备了Mg0.25Zn0.75O薄膜,理论结合实验研究了Mg0.25Zn0.75O薄膜的结构和光学性能.研究表明,石英玻璃衬底上Mg0.25Zn0.75O薄膜呈六方纤锌矿结构,薄膜均匀,平均粒径约为20 nm.吸收光谱表明吸收带边始于360 nm,相应的禁带宽度为3.83 eV.发光光谱包含三个发射峰,分别位于384.9 nm(3.23 eV),444.8 nm(2.79 eV)和533.6 nm(2.32 eV),激发光谱峰位于378 nm.由于Mg离子的间隙缺陷导致Mg0.25Zn0.75O薄膜晶格增大,禁带宽度变宽,紫外、蓝光和绿光发射分别红移59,14和12.6 nm.     

白宝石衬底上生长的MgxZn1-xO晶体薄膜的结构和光学性能

在白宝石（sapphire）衬底上低温外延生长出了Mg_xZn_1-xO晶体薄膜.x射线衍射（XRD）及能量色散x射线（EDX）分析表明，Mg_xZn_1-xO薄膜的晶体结构依赖于薄膜中Mg的组分x，随着Mg组分的增大，Mg_xZn_1-xO薄膜的结构从与ZnO晶体一致的六方结构转变为与MgO晶体一致的立方结构.对Mg_xZn_1-xO薄膜的紫外透 关键词： 电子束蒸发反应 xZn_1-xO晶体薄膜')" href="#">Mg_xZn_1-xO晶体薄膜 结构和光学性能     

退火温度对低温生长MgxZn1－xO薄膜光学性质的影响

用射频磁控溅射法在80℃衬底温度下制备出Mg_xZn_1-xO(x=0.16)薄膜，用X射线衍射(XRD)、光致发光(PL)和透射谱研究了退火温度对Mg_xZn_1-xO薄膜结构和光学性质的影响.测量结果显示，Mg_xZn_1-xO薄膜为单相六角纤锌矿结构，并且具有沿c轴的择优取向；随着退火温度的升高，(002)XRD峰强度、平均晶粒尺寸和紫外PL峰强度增大，(002)XRD峰半高宽(F 关键词： xZn_1-xO薄膜')" href="#">Mg_xZn_1-xO薄膜 射频磁控溅射 退火     

镁含量和热处理对Zn1-xMgxO薄膜结构和发光性能的影响

采用溶胶-凝胶工艺在玻璃衬底上制备了Zn_1-xMg_xO(x=0.1,0.2,0.3, 0.4,0.5,0.6,0.7)薄膜.X射线衍射谱(XRD)测试结果发现,在 0.1<x<0.3 范围内,薄膜仍然保持氧化锌六角纤锌矿结构,(002)面衍射峰位向大角度方向移动,超过0.3时出现氧化镁立方相.对镁含量为0.1,0.2,0.3薄膜的光致发光谱研究表明：紫外发光峰随镁含量的增加向短波方向移动.对于Zn_0.9Mg_0.1O薄膜,在5,5.5和6℃/min的升温速率下,升温速率越快结晶程度越好.在相同升温速率下,随着退火温度从500 ℃升高到560 ℃,样品的结晶程度变好,当退火温度达到590 ℃时,结晶质量下降. 关键词： 氧化锌 结构 禁带宽度 光致发光谱     

射频磁控溅射法生长MgxZn1-xO薄膜的结构和光学特性

用射频磁控溅射法在80℃的衬底温度下制备出Mg_xZn_1-xO(0≤x ≤030)薄膜.x射线 衍射(XRD)结果表明，Mg_xZn_1-xO薄膜为单相六角纤锌矿结构， 没有形成任何显著 的MgO分离相，Mg_xZn_1-xO薄膜的择优取向平行于与衬底垂直的 c轴；c轴晶格常数随着Mg含量的增加逐渐减小.在Mg_xZn_1-xO薄膜的光透射谱中出现 锐利的吸收边，由透 射谱估算出Mg_xZn_1-xO薄膜的带隙宽度由332eV(x=0)线性地 增加到396eV(x=030). 关键词： xZn_1-xO薄膜')" href="#">Mg_xZn_1-xO薄膜 射频磁控溅射 Mg含量     

SrBi2Ta2O9/Bi4Ti3O12复合铁电薄膜的制备与特性研究

采用溶胶凝胶工艺在p-Si衬底上制备了SrBi₂Ta₂O₉/Bi₄Ti₃O₁₂复合铁电薄膜. 研究了SrBi₂Ta₂O₉/Bi₄Ti₃O₁₂复合薄膜的微观结构与生长行为、铁电性能和疲劳特性. 研究表明: Si衬底Bi₄Ti< 关键词： 2Ta₂O₉')" href="#">SrBi₂Ta₂O₉ 4Ti₃O₁₂')" href="#">Bi₄Ti₃O₁₂ 复合铁电薄膜 溶胶凝胶工艺     

分子束外延法在Sapphire衬底上生长的Zn1－xMgxO薄膜折射率及厚度的测试

利用偏振光椭圆率测量仪对分子束外延(MBE)法在Sapphire衬底上生长的Zn_1-xMg_xO 薄膜的薄膜折射率和厚度进行了测试. 结合ICP法测得的薄膜中的Mg组成量，经数值拟合，导出表征薄膜厚度与薄膜生长条件、薄膜折射率与薄膜中的Mg组成量之间关系的曲线，为MBE法在Sapphire衬底上生长Zn_1-xMg_xO 薄膜时控制薄膜厚度以及在制作Zn_1-xMg_xO 薄膜的波导时控制薄膜的折射率提供了理论依据. 关键词： ZnMgO薄膜 偏振光椭圆率测量仪 折射率 分子束外延(MBE)     

Pr0.7(Sr1-xCax)0.3MnO3多晶体系中的小极化子性质

采用基于柠檬酸体系的溶胶-凝胶法制备了Pr_0.7（Sr_1-xCa_x）_0.3MnO₃系列的多晶块材, 同时还用脉冲激光沉积技术（PLD）在SrTiO₃（100）衬底上外延生长了同一系列的薄膜, 系统研究了它们的晶格结构和电输运行为. 多晶和薄膜样品都具有正交晶格结构, 电输运行为在居里温度T_Ｃ以上的高温顺磁相都很好 关键词： 0.7（Sr_1-xCa_x）_0.3MnO₃')" href="#">Pr_0.7（Sr_1-xCa_x）_0.3MnO₃ 绝热小极化子模型 双交换作用 Jahn-Teller晶格畸变     

制备工艺对Zn1-xMgxO薄膜结构及光学性能的影响

采用脉冲激光沉积（PLD）方法在单晶Si（100）衬底上沿c轴方向生长单晶Zn_1-xMg_xO薄膜,通过X射线衍射（XRD）、原子力显微镜（AFM）、扫描电镜（SEM）和荧光光谱（PL）研究了膜厚、Mg含量、退火温度及氧气氛等制备工艺对Zn_1-xMg_xO薄膜的结构、形貌和光学性质的影响.实验结果表明,Mg含量x≤0.15时, Zn_{关键词： 1-x}Mg_xO薄膜')" href="#">Zn_1-xMg_xO薄膜 制备工艺 结构 光学性质     

Al和N共掺p型Zn1-xMgxO电子结构的第一性原理计算

采用密度泛函理论下的第一性原理平面波超软赝势方法,对Zn_1-xMg_xO超晶胞和掺杂Al,N后的Zn_1-xMg_xO超晶胞分别进行了优化计算.结合广义梯度近似计算了Al和N共掺杂后Zn_1-xMg_xO的能带结构、电子态密度和Mulliken电荷布居分布.计算表明：掺入N原子的2p态电子为Zn_1-xMg_xO价带顶提供空穴载流子,使Zn_1-xMg_xO价带顶向高能方向移动;掺入Al原子的3p态电子则与N原子的2p态电子在费米能级附近发生轨道杂化,使费米能级处价带能级展宽,Al和N共掺杂可获得p型Zn_1-xMg_xO. 关键词： 密度泛函理论 1-xMg_xO')" href="#">Zn_1-xMg_xO 电子结构 共掺杂     

First-principles study of rocksalt MgxZn1− xO: band structure and optical spectra

ABSTRACT

The present work deals with electronic band structure and derived optical spectra of Mg_xZn_1?xO in the hypothetical rocksalt structure. The computations are performed using full-potential linearised augmented plane wave method. The exchange–correlation potential is described using the Wu-Cohen and Tran-Blaha modified Becke–Johnson generalised gradient approximation (TB-mBJ-GGA). The calculated lattice parameter deviates by less than 1% from experiment showing a net improvement when compared with previous calculations. Moreover, its variation with respect to x does not violate Vegard's law. The TB-mBJ-GGA approach improves the magnitude of the fundamental band gap with respect to experiment. The rocksalt Mg_xZn_1?xO is found to be an indirect gap semiconductor for x?=?0, 0.25, 0.50 and 0.75 and a direct gap semiconductor for x?=?1. The nature of the gap for rocksalt Mg_xZn_1?xO is still in controversy and further investigations are required in this respect. The optical spectra of Mg_xZn_1?xO are analysed and discussed. Our findings yield values of 1.55 and 1.25 for the static refractive index and 2.4 and 1.55 for the static dielectric constant for rocksalt ZnO and rocksalt MgO, respectively.     

Be-composition effect on structure, electronic and optical properties of BexZn1-xO alloys

This paper carries out first principles calculation of the structure,electronic and optical properties of Be x Zn 1 x O alloys based on the density-functional theory for the compositions x = 0.0,0.25,0.5,0.75,1.0.The lattice constants deviations of alloys obey Vegard’s law well.The Be x Zn 1 x O alloys have the direct band gap(Γ-Γ) character,and the bowing coefficients are less than the available theoretical values.Moreover,it investigates in detail the optical properties(dielectric functions,absorption spectrum and refractive index) of these ternary mixed crystals.The obtained results agree well with the available theoretical and experimental values.     

Cu(In,Ga)Se2 superstrate-type solar cells with Zn1−xMgxO buffer layers

Superstrate-type Cu(In,Ga)Se₂ (CIGS) thin film solar cells were fabricated using Zn_1−xMg_xO buffer layers. Due to the diffusion of Cd into CIGS during the growth of the CIGS layer, the conventional buffer material of CdS is not suitable. ZnO is a good candidate because of higher thermal tolerance but the conduction band offset (CBO) of ZnO/CIGS is not appropriate. In this study, the Zn_1−xMg_xO buffer layers were used to fulfill both the requirements. The superstrate-type solar cells with a soda-lime glass/In₂O₃:Sn/Zn_1−xMg_xO/CIGS/Au structure were fabricated with different band gap energies of the Zn_1−xMg_xO layer. The CIGS layers [Ga/(In + Ga)∼0.25] were deposited by co-evaporation method. The substrate temperature during the CIGS deposition of 450 °C did not cause the intermixing of the Zn_1−xMg_xO and CIGS layers. The conversion efficiency of the cell with Zn_1−xMg_xO was higher than that with ZnO due to the improvement of open-circuit voltage and shunt resistance. The results well corresponded to the behavior of the adjustment of CBO, demonstrating that the usefulness of the Zn_1−xMg_xO layer for the CBO control in the superstrate-type CIGS solar cells.     

Properties of MgxZn1−xO thin films sputtered in different gases

Mg_xZn_1−xO alloy films were prepared on sapphire substrates using Ar and N₂ as the sputtering gases. The effect of the sputtering gas on the structural, optical and electrical properties of the Mg_xZn_1−xO films was studied. By using N₂ as the sputtering gas, the Mg_xZn_1−xO film shows p-type conductivity and the band gap is larger than that employing Ar as the sputtering gas. The reason for this phenomenon is thought to be related to the reaction between N-O or N-Zn, and the N-doping.     

The optical properties of MgxZnl-xO thin films

Mg_xZn_1-xO thin films have been prepared on silicon substrates by radio frequency magnetron sputtering at 60℃. The thin films have hexagonal wurtzite single-phase structure and a preferred orientation with the c-axis perpendicular to the substrates. The refractive indices of Mg_xZn_1-xO films are studied at room temperature by spectroscopic ellipsometry over the wavelength range of 400--760\,nm at the incident angle of 70℃. Both absorption coefficients and optical band gaps of Mg_xZn_1-xO films are determined by the transmittance spectra. While Mg content is increasing, the absorption edges of Mg_xZn_1-xO films shift to higher energies and band gaps linearly increase from 3.24.eV at x=0 to 3.90\,eV at x=0.30. These results provide important information for the design and modelling of ZnO/ Mg_xZn_1-xO heterostructure optoelectronic devices.     

Oxygen flux influence on the morphological, structural and optical properties of Zn1−xMgxO thin films grown by plasma-assisted molecular beam epitaxy

The Zn_1−xMg_xO thin films were grown on Al₂O₃ substrate with various O₂ flow rates by plasma-assisted molecular beam epitaxy (P-MBE). The growth conditions were optimized by the characterizations of morphology, structural and optical properties. The Mg content of the Zn_1−xMg_xO thin film increases monotonously with decreasing the oxygen flux. X-ray diffractometer (XRD) measurements show that all the thin films are preferred (0 0 2) orientated. By transmittance and absorption measurements, it was found that the band gap of the film decreases gradually with increasing oxygen flow rate. The surface morphology dependent on the oxygen flow rate was also studied by field emission scanning electron microscopy (FE-SEM). The surface roughness became significant with increasing oxygen flow rate, and the nanostructures were formed at the larger flow rate. The relationship between the morphology and the oxygen flow rate of Zn_1−xMg_xO films was discussed.