First-principles study of the electronic structures and optical properties of C--F--Be doped wurtzite ZnO

The electronic structure and optical properties of pure, C-doped, C-F codoped and C-F-Be cluster-doped ZnO with wurtzite structure were calculated by density functional theory with the plane-wave ultrasoft pseudopotentials method. The results indicate that p-type ZnO can be obtained by C incorporation, and the energy level of CO above valence band maximum is 0.36 eV. The ionization energy of the complex Zn16O14CF and Zn15BeO14CF can be reduced to 0.23 and 0.21 eV, individually. These results suggest that the defect complex of Zn15BeO14CF is a better candidate for p-type ZnO. To make optical properties clear, we investigated the imaginary part of the complex dielectric function of undoped and C-F-Be doped ZnO. We found that there are strong absorption in the energy region less than 2.7 eV for C-F-Be doped system comparing to pure ZnO.     

First principles calculations of the electronic structure and optical properties of (001), (011) and (111) Ga0.5Al0.5As surfaces

Using the first-principles plane-wave pseudo-potential method based on density function theory (DFT), the electronic structure and optical properties of Ga_0.5Al_0.5As (001), (011) and (111) surfaces are calculated. Result shows that (001) surface is reconstructed, (011) surface is not reconstructed but wrinkled, (111) surface is only relaxed. (111) is the most stable surface. (001) surface owns the lowest work function. Absorption coefficient and reflectivity of these surfaces are smaller than bulk, the transmittance of the surfaces are larger than the bulk, which is helpful for the incident light to excite photoelectrons. The decrease of the absorption coefficient and reflectivity at (001) surface are the largest. Calculation of electronic structure and optical properties predict that the (001) surface should have the strongest photoemission.     

The effects of Al doping and post-annealing via intrinsic defects on photoluminescence properties of ZnO:Eu nanosheets

Europium (Eu) and Aluminum (Al) co-doped ZnO nanosheets were synthesized by a hydrothermal method. The effects of Al concentration as a dopant and post-annealing of ZnO:Eu nanosheets on its structural, electrical and optical properties were investigated in detail. Prepared samples were characterized structurally using X-ray diffraction (XRD), morphologically using scanning electron microscopy (SEM) and optically using photoluminescence (PL) spectroscopy analyses. No diffraction peak related to dopants in XRD spectrum along with shift in peaks angles relevant to ZnO proved that Al and Eu ions were doped successfully into ZnO nanosheets. This study recommends that extrinsic doping and intrinsic defects have impressive roles on transferring energy to Eu ions at indirect excitations. Based on photoluminescence observations, intra-4f transitions of Eu³⁺ ions at an excitation wavelength of 390 nm allow a sharp red luminescence. Also the results showed that optical properties of ZnO can be tuned by varying the amount of Al concentration. In comparison with annealed Al doped ZnO:Eu nanostructures, as-grown samples showed the stronger PL peaks which indicated the effective role of intrinsic defects beside of extrinsic doping on energy transfer from ZnO host to Eu³⁺ ions which consequently led to producing the strong red emission from these sites.     

The effect of Mg and Al co-doping on the structural and photoelectric properties of ZnO thin film

Mg–Al co-doped ZnO thin films were prepared via radio-frequency reactive magnetron sputtering technique. X-ray diffraction investigation showed all the thin films with different Mg:Al ratio had hexagonal wurtzite structure. All the thin films showed (100) preferential orientation of ZnO. When Al concentration was kept constant but Mg concentration was increased, the grain size decreased at first and then increased. When Mg:Al ratio was 3:1, the grain size reached a maximum. Ultraviolet–visible spectra showed the thin films had a high average transmittance of 80% in the visible range. The optical band gaps of the thin films were obtained as follows: 3.31, 3.32, and 3.37 eV, corresponding to the Mg:Al ratio of 0:1, 1:1, and 3:1, respectively. Photoluminescence spectroscopy showed all the thin films had four main peaks located at 386, 410, 463, and 499 nm. The origin of blue peak is oxygen vacancy. When Mg concentration was kept constant but Al concentration was increased, I–V curve presented that for both of the heterojunctions the rectifying behavior was formed. The conductivity of Mg:Al=1:1 thin film is higher than that of Mg:Al=1:0 thin film. After illumination, light I–V curve deviated from rectifying character.     

Structural,electronic, mechanical and magnetic properties of rare-earth nitrides REN (RE=Ce,Pr, Nd): A first principles study

The structural stability of rare earth nitrides REN (RE=Ce,Pr,Nd) is investigated among three cubic structures, namely, NaCl (B1), CsCl(B2) and zinc blende (B3). It is found that NaCl structure is the most stable structure for all the three nitrides. On increasing the pressure, structural phase transition from NaCl (B1) to CsCl (B2) phase is predicted in CeN and NdN at the pressures of 88 GPa and 36.5 GPa while NaCl (B1) to zinc blende (B3) phase transition is observed in PrN at the pressure of 68 GPa. At normal pressure, all the three nitrides are stable in the ferromagnetic state (FM) with cubic NaCl (B1) structure. The calculated lattice parameters and bulk modulus values are in good agreement with experimental and other theoretical values. Electronic structure reveals that PrN and NdN are half metallic while CeN is metallic at normal pressure. Ferromagnetism is quenched in CeN and PrN at the pressures of 152 GPa and 121 GPa respectively. The positive values of elastic constants indicate that all the three nitrides are mechanically stable in NaCl Phase. It is found that all these nitrides are ductile and anisotropic in nature.     

Structural,electronic and optical properties of Ilmenite ATiO3(A=Fe,Co, Ni)

Ilmenite-type ATiO₃ (A=Fe, Co, Ni) crystals have been investigated via Generalized Gradient Approximation (GGA) in the scheme of Revised Perdew-Burke-Ernzerhof (RPBE) using the first-principles method. The band structures, densities of states, bond orders and charge populations, optical properties including the dielectric function ε(ω), absorption coefficient I(ω), refractive index n(ω), extinction coefficient k(ω), electron energy loss function L(ω) and reflectivity function R(ω), are calculated. The results show that the GGA-optimized geometries agree well with the experimental data. FeTiO₃ has a direct band gap, but both CoTiO₃ and NiTiO₃ exhibit indirect band gap. The analysis for densities of states and atomic charge populations exhibits that TiO bonds possess the stronger covalent bonding strength than AO bonds. The calculated optical properties along [100], [010] and [001] as well as polycrystalline directions demonstrate the significant optical anisotropy parallel and perpendicular to c-axis for ATiO₃. Finally, the origins of main peaks for optical spectra are presented based on electron transitions. Theoretical insights into the microscopic intrinsic properties of ATiO₃ should provide fundamental investigations for further understanding the Ilmenite ATiO₃ materials and improving their practical applications.     

Influence of growth time on crystalline structure, conductivity and optical properties of ZnO thin films

This paper examines the growth of ZnO thin films on glass substrate at 350 ℃ using an ultrasonic spray technique. We have investigated the influence of growth time ranging from 1 to 4 min on structural, optical and electrical properties of ZnO thin films. The as-grown films exhibit a hexagonal structure wurtzite and are (002) oriented. The maximum value of grain size G = 63.99 nm is attained for ZnO films grown at 2 min. The average transmittance is about 80%, thus the films are transparent in the visible region. The optical gap energy is found to increase from 3.26 to 3.37 eV with growth time increased from 1 to 2 min. The minimum value of electrical resistivity of the films is 0.13 Ω·cm obtained at 2 min. A systematic study on the influence of growth time on the properties of ZnO thin films deposited by ultrasonic spray at 350 ℃ has been reported.     

sol-gel法制备的ZnO:(Al,La)透明导电膜光电性能

通过X射线衍射、紫外–可见分光光度计、扫描电镜和四探针仪分析等手段,考察了退火温度对ZnO:(Al,La)薄膜微观结构、光学和电学性能的影响,Al掺杂浓度对电阻率的影响。结果表明:随退火温度的升高,薄膜(002)晶面择优取向生长增强,平均晶粒尺寸增大,电阻率降低,透光率上升。在x(Al)为1%,退火温度550℃时,薄膜最低电阻率为1.78×10–3?·cm,平均透光率超过85%。     

Co、Mn的掺杂形式对低压氧化锌压敏陶瓷电性能的影响

研究了Co、Mn的不同掺杂形式对低压ZnO压敏电阻显微结构和电性能的影响。发现以Co(NO3 ) 2 、Mn (NO3 ) 2 溶液代替CoO、MnO2 掺杂 ,可以降低压敏电压 ,增大非线性系数。这主要与钴的高价态有关 ,利于压敏电阻的低压化。     

溅射功率对Zr,Al共掺杂ZnO薄膜结构和性能的影响

室温下,采用直流磁控溅射法,在载玻片衬底上制备出了Zr,Al共掺杂ZnO(AZZO)透明导电薄膜。研究了溅射功率对薄膜的组织结构、表面形貌和光电学性能的影响。结果表明,制备的AZZO透明导电薄膜为六角纤锌矿结构的多晶薄膜,且具有c轴择优取向。当溅射功率为150W时,薄膜电阻率达到最小值1.66×10–3Ω·cm,在可见光区平均透过率超过93%。     

LiNbO_3/ZnO:Al集成结构的外延生长及电性能研究

采用脉冲激光沉积(PLD)法在蓝宝石衬底上先后外延生长了ZnO:Al(ZAO)和LiNbO3(LN)薄膜。通过X射线衍射分析(XRD)可知二者之间的外延关系为:LN(001)//ZAO(001)、LN[110]//ZAO[110]、LN[100]//ZAO[120]。制备了Au/LN/ZAO和ZAO/LN/ZAO两种电容器结构,对其进行了电流-电压(J-E)测试和铁电(P-E)分析,结果表明:LN/ZAO集成结构具有整流作用,ZAO/LN/ZAO结构表现出较好的绝缘性能,所制备的LN薄膜在室温下的剩余极化强度(Pr)约为1×10–6C/cm2,温度的升高能够促进电畴的翻转,使Pr增加为3×10–6C/cm2。     

Structural,chemical bonding and optoelectronic properties of Mg doped zinc chalcogenides: A first principles study

A first-principal technique is employed to investigate the concentration dependence of the structural, electronic band structure, optical and chemical bonding properties of Zn_1−xMg_xS, Zn_1−xMg_xSe and Zn_1−xMg_xTe alloys. Structural parameters such as lattice constants and bulk moduli are found to vary non-linearly with changing concentration x and deviating from Vegard׳s law. Parent binaries as well as ternary alloys have a direct band gap (Γ–Γ) which increases non-linearly with increment in concentration. Chemical bonding nature changes from strong covalency to partial ionic character in increasing Mg-contents. The direct band gap and high optical activity in visible and ultraviolet range reveal the implication of these alloys in the optoelectronic devices applications.     

The electronic and magnetic properties of wurtzite Mn∶CdS,Cr∶CdS and Mn∶Cr∶CdS∶ first principles calculations

In this article, density functional theory (DFT) based on generalized gradient approximation (GGA) and GGA+U, U is Hubbard term, is used to study the electronic properties of CdS doped with different dopants (Cr, Mn). The calculations are carried out for Mn-doped CdS, Cr-doped CdS, and co-doping of Mn/Cr in CdS simultaneously. It is found that hopping of electrons is possible with Cr:CdS and Mn:Cr:CdS while Mn:CdS does not allow the hopping of electrons. Moreover, double exchange interactions are observed in Cr:CdS and d-d super-exchange interactions are observed in Mn:CdS. Now the problem becomes interesting when one magnetic ion (Cr) supporting double exchange interactions and another ion (Mn) supporting d-d super-exchange interactions are doped simultaneously in the same system (CdS). The co-doped CdS is more stable even at high Curie temperature due to p-d double exchange interactions and d-d super exchange interactions. Furthermore, the Cr-3d and Mn-3d states present in-between the band gap are responsible for inner shell transitions and hence for optical properties. Therefore, the co-doped system is taken into account to enhance its applications in the field of spintronic and magneto-optical devices.     

Electronic,optical and bonding properties of MgYZ2 (Y=Si,Ge; Z=N,P) chalcopyrites from first principles

The electronic and optical properties of MgYZ₂ (Y=Si, Ge; Z=N, P) compounds are carried out using first-principle calculations within the density functional theory. The calculations show close correspondence to the available experimental data compared to the previous theoretical calculations. Band gap decreases by changing the cations Y from Si to Ge as well as Z from N to P in MgYZ₂. The N/P p-states contribute majorly in the density of states. Bonding nature of the herein studied compounds is predicted from the electron density plots. Optical response of these compounds is noted from the complex refractive index, reflectivity and optical conductivity. The direct band gap and the high reflectivity of these compounds in the visible and ultraviolet regions of electromagnetic energy spectrum ensure their applications in optoelectronic and photonic domains.     

First principles study of structural,electronic, elastic and magnetic properties of gadolinium hydride system GdHx (x=1, 2, 3)

The structural, electronic, elastic and magnetic properties of gadolinium and its hydrides GdH_x (x=1, 2, 3) are investigated by using Vienna ab-initio simulation package with the generalized gradient approximation parameterized by Perdew, Burke and Ernzerhof (GGA-PBE) plus a Hubbard parameter (GGA-PBE+U) in order to include the strong Coulomb correlation between localized Gd 4f electrons. At ambient pressure all the hydrides are stable in the ferromagnetic state. The calculated lattice parameters are in good agreement with the experimental results. The bulk modulus is found to decrease with the increase in the hydrogen content for the gadolinium hydrides. A pressure-induced structural phase transition is predicted to occur from cubic to hexagonal phase in GdH and GdH₂ and from hexagonal to cubic phase in GdH₃. The electronic structure reveals that mono and di-hydrides are metallic, whereas trihydride is half-metallic at normal pressure. On further increasing the pressure, a half-metallic to metallic transition is also observed in GdH₃. The calculated magnetic moment values of GdH_x (x=1, 2, 3) are in accord with the experimental values.     

The effect on the impedance characteristics of the metal oxides (Al2o3 and Zno) doping into polyaniline

In this study, the doping metal oxides; ZnO and Al₂O_3, (MO for short) into poly (aniline) (PANI) how that affects the dielectric properties have been investigated by the impedance analysis technique. PANI, PANI-Al₂O₃ and PANI-ZnO were synthesized by chemical oxidative polymerization. Both FTIR and SEM are used to characterize the structure and morphologies of these composites. Dielectric properties of PANI and PANI–MO composites have been performed in the frequency range 100 Hz −1 MHz. It was seen that the values of the dielectric constant and impedance increase with doping Al₂O₃ and ZnO into PANI. Absorption coefficient (α) and relaxation times (τ) parameters were calculated and it is revealed that the relaxation mechanism changed significantly by the doping of metal oxide into PANI. Moreover, the conductivity properties of PANI-MO composites were performed and it is seen that “s” parameter value correlated Barrier Hoping (CBH) Mechanism.     

Effect of seed layers (Al,Ti) on optical and morphology of Fe-doped ZnO thin film nanowires grown on Si substrate via electron beam evaporation

The effects of Al and Ti seed layers were studied for undoped and Fe-doped ZnO thin films deposited on n-type Si substrates by electron beam (e-beam) evaporation. The films were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM). The films grown on seed layers showed wurtzite hexagonal crystal nanorod and nanowire structures. A higher angle phase shift was observed in the doped thin films compared to the pristine ZnO films. Microstructural studies confirmed the growth of nanorods and nanowires with average widths of ~32 nm and ~8–29 nm, respectively. The nanostructures were denser and more crystalline on the Al seed layer than on the Ti seed layer for the doped thin films. However, in the undoped thin films, a more crystalline nature was observed on the Ti seeded layer than the Al seeded layer.     

Growth and characterization of ZnO nanowires grown on the Si(1 1 1) and Si(1 0 0) substrates: Optical properties and biaxial stress of nanowires

In this paper the effects of silicon substrates with different orientations on the morphological and optical properties as well as biaxial stress of ZnO nanowires were investigated. The ZnO nanowires were grown on Si(1 0 0) and Si(1 1 1) substrates by the vapor–solid (VS) method using a physical vapor deposition reactor. In addition ZnO nanowires were grown on Si(1 1 1) substrate by the vapor–liquid–solid (VLS) method using an Au film as catalyst, which were deposited on Si(1 1 1) substrate using a sputtering method, with the same conditions. Room temperature photoluminescence (PL) spectrum showed a stronger ultraviolet (UV) peak at 381 nm for the nanowires that were grown on Si(1 1 1) by the VS method than those that were grown on Si(1 0 0) with the same green emission (deep-level emission (DLE)) intensities at about 520 nm peak. On the other hand, the PL result of the ZnO nanowires, which were grown by the VLS method, showed the same intensities for the both UV and DLE peaks. Furthermore, the effects of silicon substrate orientation and Au catalyst on biaxial stress of the nanowires were studied by Raman spectrometer. It was discussed that Au catalyst was one of the important factors that could affect the biaxial stress value of the ZnO nanowires that were grown on Si substrates.