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     

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     

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.     

纤锌矿BexZn1-xO合金能隙弯曲系数的第一原理研究

采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 对纤锌矿Be_xZn_1-xO合金进行能隙特性、弯曲系数和结构参数的计算. 结果表明: Be_xZn_1-xO合金的能隙和弯曲系数都随Be掺杂组分的增大而增大. 通过修正Be_xZn_1-xO合金的能隙值得知其合金弯曲系数b为6.02 eV, 这与实验值接近. 纤锌矿Be_xZn_1-xO合金的能隙弯曲系数过大主要来源于体积形变和电荷转移的贡献. 文中还分析了Be_xZn_1-xO合金的晶格常数、 平均键长和平均次近邻原子距离与Be组分的关系.     

Zn1-xMgxO电子结构及光学性质的第一性原理GGA+U方法研究

Mg掺杂ZnO形成的固溶体Zn_1-xMg_xO（ZMO）（0 ≤ x ≤ 0.25）是一种带隙较宽、电子学性质可调控的半导体材料,在薄膜太阳电池及光电设备的透明电极等方面具有重要的应用价值。基于密度泛函理论下的第一性原理超软赝势方法,采用GGA+U计算了ZMO的电子结构和光学性质。计算结果表明,随着x值的增加,ZMO的禁带宽度由x=0时的3.32 eV增加到x=0.25时的3.78 eV;光吸收边及反射谱和能量损失谱均发生明显蓝移,峰值存在于紫外光区。计算结果与实验结论相符合。     

Cd1-xZnxTe晶体退火条件的选择及Zn压对退火晶体质量的影响

采用传统Bridgman方法和加入accelerated crucible rotation technique的Bridgman(缩写为ACRT-B)方法生长的Cd_1-xZn_xTe(x=0.04)晶体中存在有点缺陷、位错、杂质和Te沉淀等缺陷.为了减少甚至消除这些缺陷,必须将生长后的CdZnTe晶片在Cd气氛下退火.从Cd-Te和Cd_0.96Zn_0.04Te的PT相图出发,详细讨论了CdZnTe晶体的气固平衡条件,并 关键词： 1-xZn_xTe')" href="#">Cd_1-xZn_xTe 退火 气-固平衡     

Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys

In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band structure changes from 0.968 eV to 0.043 eV. The lattice strain and p-d repulsion theory are used to investigate variation of the band gap, the results obtained show that the variation is mainly due to the lattice tensile strain. The p-d repulsion in Zn1-xCdxO cannot be neglected. In addition, electron density difference can be used to verify the results.     

First-principles study of electronic and optical properties in wurtzite Zn1-xCuxO

We perform a first-principles simulation to study the electronic and optical properties of wurtzite Zn1 xCuxO.The simulations are based upon the Perdew-Burke-Ernzerhof form of generalised gradient approximation within the density functional theory.Calculations are carried out in different concentrations.With increasing Cu concentration,the band gap of Zn1 xCuxO decreases due to the shift of valence band.The imaginary part of the dielectric function indicates that the optical transition between O 2p states in the highest valence band and Zn 4s states in the lowest conduction band shifts to the low energy range as the Cu concentration increases.Besides,it is shown that the insertion of Cu atom leads to redshift of the optical absorption edge.Meanwhile,the optical constants of pure ZnO and Zn0.75Cu0.25O,such as loss function,refractive index and reflectivity,are discussed.     

Zn0.04Cd0.96Te中深能级的红外光电导谱研究

应用红外光电导谱研究半绝缘p型Zn_0.04Cd_0.96Te中的深能级,在温度从4.2到165K范围内,观察到了位于0.24,0.34,0.38,0.47,0.55和0.80eV处6个光电导响应峰.结合4.2K下光致发光谱的测量结果以及对Zn_xCd_1-xTe中深能级发光光谱、深能级瞬态谱等已有的研究结果,对这些响应峰对应的深能级特性进行了讨论 关键词： xCd_1-xTe')" href="#">Zn_xCd_1-xTe 光电导 杂质 深能级     

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     

Elastic constants and thermodynamic properties of Mg2SixSn1-x from first-principles calculations

<正>This paper stuides the elastic constants and some thermodynamic properties of Mg₂Si_xSn_n-1（x=0,0.25,0.5, 0.75,1） compounds by first-principles total energy calculations using the pseudo-potential plane-waves approach based on density functional theory,within the generalized gradient approximation for the exchange and correlation potential. The elastic constants of Mg₂Si_xSn_n-1 were calculated.It shows that,at 273 K,the elastic constants of Mg₂Si and Mg₂Sn are well consistent with previous experimental data.The isotropy decreases with increasing Sn content.The dependences of the elastic constants,the bulk modulus,the shear modulus and the Debye temperatures of Mg₂Si and Mg₂Si_0.5Sn_0.5 on pressure were discussed.Through the quasi-harmonic Debye model,in which phononic effects were considered,the specific heat capacities of Mg₂Si_xSn_1-x at constant volume and constant pressure were calculated.The calculated specific heat capacities are well consistent with the previous experimental data.     

Zn$lt;sub$gt;1-$lt;i$gt;x$lt;/i$gt;$lt;/sub$gt;Mg$lt;sub$gt;$lt;i$gt;x$lt;/i$gt;$lt;/sub$gt;O薄膜的光致发光特性研究

采用脉冲激光沉积方法在单晶Si（100）衬底上制备出c轴取向的Zn_1-xMg_xO单晶薄膜,通过荧光光谱仪研究了薄膜的光致发光特性.实验结果表明,Mg含量增加,Zn_1-xMg_xO单晶薄膜的紫外发光峰蓝移,发光峰强度减弱,缺陷发光强度增强.同时发现,由于Mg的掺杂,引入了一些束缚能较大的局域束缚态.对于氧气氛下制备的样品,实验发现紫外峰和绿光带发光峰同时增强,但是R值减小,紫外峰红移.对绿光发光机理研究发现,绿光发光带主要与锌空位、氧间隙（O_i）或锌位氧（O_Zn）等缺陷有关,它是由多个缺陷发光峰组成,各缺陷发光峰强度相对变化导致了绿光发光带的整体移动. 关键词： 1-xMg_xO薄膜')" href="#">Zn_1-xMg_xO薄膜 光致发光 脉冲激光沉积     

Zn1-xCoxO稀磁半导体薄膜的结构及其磁性研究

利用X射线吸收精细结构、X射线衍射和磁性测量等技术研究脉冲激光气相沉积法制备的Zn_1-xCo_xO (x＝0.01,0.02)稀磁半导体薄膜的结构和磁性.磁性测量结果表明Zn₁-xCo_xO样品都具有室温铁磁性.X射线衍射结果显示其薄膜样品具有结晶良好的纤锌矿结构.荧光X射线吸收精细结构测试结果表明,脉冲激光气相沉积法制备的样品中的Co离子全部进入ZnO晶格中替代了部分Zn的格点位置,生成单一相的Zn_1-xCo_xO 稀磁半导体.通过对X射线吸收近边结构谱的分析,确定Zn_1-xCo_xO薄膜中存在O空位,表明Co离子与O空位的相互作用是诱导Zn_1-xCo_xO产生室温铁磁性的主要原因. 关键词： 1-xCo_xO稀磁半导体')" href="#">Zn_1-xCo_xO稀磁半导体 X射线吸收精细结构谱 脉冲激光气相沉积法     

Zn1-xMnxS(001)稀磁半导体薄膜的能量稳定性、磁性和电子结构

通过基于广义梯度近似的总能密度泛函理论研究不同Mn掺杂浓度的ZnS(001)薄膜的电学和磁学特性. 计算单个Mn原子和两个Mn原子处于各种掺杂位置及不同的磁耦合状态时的能量稳定性.计算了单个Mn原子掺杂和两个Mn原子掺杂的ZnS(001)薄膜的态密度. 不同掺杂组态的p-d杂化的程度不同. 不同掺杂组态,Mn原子所处的晶场环境不同,所以不同掺杂组态的Mn的3d分波态密度峰的劈裂有很大的不同. 掺杂两个Mn原子时,得到三种稳定组态的基态都是反铁磁态. 分析了以上三种能量稳定的组态中,两个Mn原子在不同磁耦合状态下的3d态密度图. 当两原子为铁磁耦合时,由于d-d电子相互作用,使反键态的态密度峰明显加宽. 随着Mn掺杂浓度的增加,Mn原子有相互靠近,并围绕S原子形成団簇的趋势. 对于这样的组态,Mn原子之间为反铁磁耦合能量更低.     

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.     

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     

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     

Structural, optical and electrical properties of Zn1−xCdxO thin films prepared by PLD

Ternary polycrystalline Zn_1−xCd_xO semiconductor films with cadmium content x ranging from 0 to 0.23 were obtained on quartz substrate by pulse laser deposited (PLD) technique. X-ray diffraction measurement revealed that all the films were single phase of wurtzite structure grown on c-axis orientation with its c-axis lattice constant increasing as the Cd content x increasing. Atomic force microscopy observation revealed that the grain size of Zn_1−xCd_xO films decreases continuously as the Cd content x increases. Both photoluminescence and optical measurements showed that the band gap decreases from 3.27 to 2.78 eV with increasing the Cd content x. The increase in Cd content x also leads to the broadening of the emission peak. The resistivity of Zn_1−xCd_xO films decreases evidently for higher values of Cd content x. The shift of PL emission to visible light as well as the decrease of resistivity makes the Zn_1−xCd_xO films potential candidate for optoelectronic device.     

纤锌矿BeO掺Cd的电子结构与能带特性研究

采用基于密度泛函理论平面波赝势方法, 对纤锌矿BeO掺Cd的Be_1-xCd_xO合金进行电子结构与能带特性研究. 结果表明: Be_1-xCd_xO的价带顶始终由O 2p电子态决定, 而导带底由Be 2s和Cd 5s的电子态决定.随着Be_1-xCd_xO合金的Cd掺杂量增加, Cd 4d与O 2p的排斥效应逐渐加强, 同时Be_1-xCd_xO的带隙逐渐变小, 出现"直接-间接-直接"的带隙转变. 为了使理论值与实验值相一致, 对Be_1-xCd_xO带隙进行修正, 并分析了纤锌矿BeO-ZnO-CdO三元合金的带隙和弯曲系数与晶格常数的关系.     

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.