共查询到20条相似文献,搜索用时 31 毫秒
1.
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BexZn1-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: BexZn1-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BexZn1-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BexZn1-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BexZn1-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. 相似文献
2.
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Zn1-xCoxO (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-xCoxO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Zn1-xCoxO 稀磁半导体.通过对X射线吸收近边结构谱的分析,确定Zn1-xCoxO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Zn1-xCoxO产生室温铁磁性的主要原因.
关键词:
1-xCoxO稀磁半导体')" href="#">Zn1-xCoxO稀磁半导体
X射线吸收精细结构谱
脉冲激光气相沉积法 相似文献
3.
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Zn1-xMgxO超晶胞和掺杂Al,N后的Zn1-xMgxO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Zn1-xMgxO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Zn1-xMgxO价带顶提供空穴载流子,使Zn1-xMgxO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Zn1-xMgxO.
关键词:
密度泛函理论
1-xMgxO')" href="#">Zn1-xMgxO
电子结构
共掺杂 相似文献
4.
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Be1-xCdxO合金进行电子结构与能带特性研究. 结果表明: Be1-xCdxO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Be1-xCdxO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Be1-xCdxO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Be1-xCdxO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. 相似文献
5.
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Zn1-xMgxO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Zn1-xMgxO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-xMgxO薄膜')" href="#">Zn1-xMgxO薄膜
制备工艺
结构
光学性质 相似文献
6.
Using first-principles calculations, we investigated the structural and electronic properties of two binaries: ZnO in wurtzite structure and CdO in wurtzite and rock-salt structures. In addition several compositions with various ordered structures of ZnxCd1−xO alloys were studied within the theory of order–disorder transformation. The full potential linearized augmented plane wave method was used and the d orbitals of Zn and Cd were included in the valence bands. In this investigation of alloying ZnO with CdO, the fundamental band-gap of the alloys is shown to be direct and to decrease versus the Cd composition. 相似文献
7.
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 下载免费PDF全文
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Zn1-xMgxO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,Zn1-xMgxO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(Oi)或锌位氧(OZn)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-xMgxO薄膜')" href="#">Zn1-xMgxO薄膜
光致发光
脉冲激光沉积 相似文献
8.
Ge1-xSnx是一种新型IV族合金材料, 在光子学和微电子学器件研制中具有重要应用前景. 本文使用低温分子束外延(MBE)法, 在Ge(001)衬底上生长高质量的Ge1-xSnx合金, 组分x分别为1.5%, 2.4%, 2.8%, 5.3%和14%, 采用高分辨X射线衍射(HR-XRD)、卢瑟福背散射谱(RBS) 和透射电子显微镜(TEM)等方法表征Ge1-xSnx合金的材料质量. 对于低Sn组分(x≤ 5.3%)的样品, Ge1-xSnx合金的晶体质量非常好, RBS的沟道/随机产额比(χmin)只有5.0%, HR-XRD曲线中Ge1-xSnx衍射峰的半高全宽(FWHM)仅100' 左右. 对于x=14%的样品, Ge1-xSnx合金的晶体质量相对差一些, FWHM=264.6'.
关键词:
锗锡合金
锗
分子束外延 相似文献
9.
10.
11.
Theoretical prediction of structural, electronic and optical properties of quaternary alloy Zn1-xBexSySe1-y 下载免费PDF全文
Within density functional theory based on the full potential-linearized augmented plane wave method, we carry out the first-principles calculation of the structural, electronic, and optical properties of the zinc blende quaternary alloy Zn1-xBexSySe1-y. The Perdew-Burke-Ernzerhof generalized gradient approximation based on the optimization of total energy and the Engel-Vosko generalized gradient approximation based on the optimization of the corresponding potential are used. Our investigation on the effect of the composition on lattice constants, bulk modulus, band gap, optical dielectric constant, and refractive index shows a non-linear dependence. The energy gap Eg(x, y) has been determined over the entire compositions x and y. In addition, the energy band gap of the technologically important quaternary alloy Zn1-xBexSySe1-y in conditions of being lattice matched to ZnS substrate has been investigated. It is noteworthy that the present work is the first theoretical study of the quaternary alloy of interest. 相似文献
12.
研究了高温高压下制备MgxZn1-xO(0.30x0.60)固溶体的过程.在1000—2000℃和4—5.6GPa的条件下,制备出稳定的单一立方相MgxZn1-xO(x=0.4,0.5,0.6)固溶体,解决了常压下MgxZn1-xO的分相问题.通过X射线衍射仪和扫描电子显微镜等测试手段,对MgxZn1-xO样品进行了表征,阐明了立方相MgxZn1-xO的形成机制,给出了高压下MgxZn1-xO固溶体的温度与组分相图. 相似文献
13.
采用溶胶凝胶法制备了Ti1-xCrxO2±δ体系系列样品.利用扫描电子显微镜(SEM),X射线光电子能谱(XPS),粉末X射线衍射分析(XRD)方法研究了Ti1-xCrxO2±δ系列样品的颗粒尺寸、形貌、组分化学态、相关系和固溶区范围;并利用超导量子干涉磁强计对样品的磁性能进行了研究.采用Rietveld结构精修的方法研究了Cr的不同掺杂量对TiO2晶体结构的影响,研究表明,1000℃烧结的样品的固溶区范围是x=0—0.03,为金红石单相;随着Cr掺杂量的增加,金红石相晶胞参数规律性地减小;当x>0.03,为金红石相和CrO2相两相共存.综合XRD和磁性测量结果,500℃烧结的样品的固溶区范围是x=0—0.02,为锐钛矿单相;随着Cr掺杂量的增加,锐钛矿相晶胞参数规律性地减小;当x≥0.04,为锐钛矿相和绿铬矿相(Cr2O3)两相共存.XPS实验结果表明,500℃和1000℃退火的样品中Cr都是以Cr+3和Cr+6两种化学态存在,1000℃烧结的样品中可能有更多的Cr3+转化为Cr6+.根据M-H和M-T曲线的测试结果发现,本文500℃烧结的Ti1-xCrxO2±δ体系样品当x=0—0.02时,为室温铁磁性.当x≥0.04时,由铁磁相和顺磁相所组成,在低温下有较强的铁磁性;室温下主要是顺磁相,铁磁相只占据很小的体积分数.
关键词:
1-xCrxO2±δ体系')" href="#">Ti1-xCrxO2±δ体系
相关系
固溶区
磁性能 相似文献
14.
The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 ? x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data. 相似文献
15.
Using the density functional theory calculations, we studied the structural, electronic and optical properties of zincblende Zn1?xCdxS and ZnS1?ySey alloys. Calculated structures and band gaps of these alloys are in good agreement with available experimental and other theoretical values. Present results show that the prominent peaks of the dielectric functions and absorption coefficients have a slight red shift and the amplitudes become larger with the increasing concentration of Cd and Se. Moreover, present findings predict that Zn1?xCdxS and ZnS1?ySey alloys are promising for solar cells and photoconductor and electroluminescent devices due to their high absorption of solar radiations and photoconductivity in the energy region from visible light to ultraviolet. 相似文献
16.
17.
采用基于密度泛函理论和平面波赝势技术的CASTEP程序对Zn1-xBexO合金电子结构和光学性质进行了计算.当0≤x≤1,其带隙从0.963 eV变化到7.293 eV.分析了晶格畸变和能带间排斥效应对带隙的影响.当Be含量x=0.125,0.25,0.375,0.5,0.625,0.75时,a/b轴压应变控制着带隙变化;当x=0.875,1时,c轴压应变控制着带隙变化.能带间的p-d排斥影响价带顶变动,Γ1v与Γ1c之间排斥影响导带底变动.这些能带间的排斥效应被用来分析Zn1-xBexO带隙变动.另外,也分析了Zn1-xBexO介电函数虚部ε2.
关键词:
带结构
光学性质
应变
排斥 相似文献
18.
利用X射线衍射(XRD)和X射线吸收近边结构(XANES)方法研究了在Si(100)衬底上及600℃温度条件下用分子束外延(MBE)共蒸发方法生长的MnxSi1-x磁性薄膜的结构.由XRD结果表明,只有在高Mn含量(8%和17%)样品中存在着Mn4Si7化合物物相.而XANES结果则显示,对于Mn浓度在0.7%到17%之间的MnxSi1-x样品,其Mn原子的XANES谱表现出了一致的谱线特征.基于多重散射的XANES理论计算进一步表明,只有根据Mn4Si7模型计算出的理论XANES谱才能够很好的重构出MnxSi1-x样品的实验XANES谱.这些研究结果说明在MnxSi1-x样品中,Mn原子主要是以镶嵌式的Mn4Si7化合物纳米晶颗粒存在于Si薄膜介质中,几乎不存在间隙位和替代位的Mn原子.
关键词:
xSi1-x磁性薄膜')" href="#">MnxSi1-x磁性薄膜
分子束外延
XRD
XANES 相似文献
19.
本文基于第一性原理中的Heyd-Scuseria-Ernzerh方法研究了单层In1-xGaxN的电子结构和光学性质.计算得到单层In1-xGaxN的能带结构和态密度(DOS),发现随着掺杂比例的变化,体系带隙的变化范围是1.8~3.8 eV,表明通过Ga的掺杂可以实现体系带隙值的调节.并且还研究了单层In1-xGaxN的介电函数,折射率和吸收系数等光学性质,结果表明随着Ga掺杂浓度的增加,介电函数谱的主峰和吸收谱发生了显著的蓝移.此外,基于能带结构和态密度图谱,对单层In1-xGaxN的光学性质进行分析,预测这种材料独特的光学性质在纳米电子学和光学器件中会有广泛的应用. 相似文献
20.
MgxZn1-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 MgxZn1-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 MgxZn1-xO films are determined by
the transmittance spectra. While Mg content is increasing, the absorption edges of
MgxZn1-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/ MgxZn1-xO heterostructure
optoelectronic devices. 相似文献