Growth and characterization of new transparent conductive oxides single crystals β-Ga2O3: Sn

Tin oxide doped β-Ga₂O₃ single crystals are recognized as transparent conductive oxides (TCOs) materials. They have a larger band gap (4.8 eV) than any other TCOs, thus can be transparent in UV region. This property shows that they have the potential to make the optoelectronic device used in even shorter wavelength than usual TCOs. β-Ga₂O₃ single crystals doped with different Sn⁴⁺ concentrations were grown by the floating zone technique. Their optical properties and electrical conductivities were systematically studied. It has been found that their conductivities and optical properties were influenced by the Sn⁴⁺ concentrations and annealing.     

Interfacial defect engineering and photocatalysis properties of hBN/MX2 (M = Mo,W, and X = S,Se heterostructures

Van der Waals (VDW) heterostructures have attracted significant research interest due to their tunable interfacial properties and potential applications in many areas such as electronics, optoelectronic, and heterocatalysis. In this work, the influences of interfacial defects on the electronic structures and photocatalytic properties of hBN/MX₂ (M = Mo, W, and X=S, Se) are studied using density functional theory calculations. The results reveal that the band alignment of hBN/MX₂ can be adjusted by introducing vacancies and atomic doping. The type-I band alignment of the host structure is maintained in the heterostructure with n-type doping in the hBN sublayer. Interestingly, the band alignment changed into the type-II heterostructrue due to V_B defect and p-type doping is introduced into the hBN sublayer. This can conduce to the separation of photo-generated electron-hole pairs at the interfaces, which is highly desired for heterostructure photocatalysis. In addition, two Z-type heterostructures including hBN(Be_B)/MoS₂, hBN(Be_B)/MoSe₂, and hBN(V_N)/MoSe₂ are achieved, showing the decreasing of band gap and ideal redox potential for water splitting. Our results reveal the possibility of engineering the interfacial and photocatalysis properties of hBN/MX₂ heterostructures via interfacial defects.     

TCO/Ag/TCO transparent electrodes for solar cells application

Among transparent electrodes, transparent conductive oxides (TCO)/metal/TCO structures can achieve optical and electrical performances comparable to, or better than, single TCO layers and very thin metallic films. In this work, we report on thin multilayers based on aluminum zinc oxide (AZO), indium tin oxide (ITO) and Ag deposited by RF magnetron sputtering on soda lime glass at room temperature. The TCO/Ag/TCO structures with thicknesses of about 50/10/50 nm were deposited with all combinations of AZO and ITO as top and bottom layers. While the electrical conductivity is dominated by the Ag intralayer irrespective of the TCO nature, the optical transmissions show a dependence on the nature of the top and bottom TCOs, mainly due to the change in the reflectivity of the multilayers. Structural, electrical and optical properties are studied to optimize the structure for very thin transparent electrodes suitable for photovoltaic applications.     

Hydrogen generation from photoelectrochemical water splitting based on nanomaterials

Hydrogen is potentially one of the most attractive and environmentally friendly fuels for energy applications. Safe and efficient generation, storage, and utilization of hydrogen present major challenges in its widespread use. Hydrogen generation from water splitting represents a holy grail in energy science and technology, as water is the most abundant hydrogen source on the Earth. Among different methods, hydrogen generation from photoelectrochemical (PEC) water splitting using semiconductors as photoelectrodes is one of the most scalable and cost‐effective approaches. Compared to bulk materials, nanostructured semiconductors offer potential advantages in PEC application due to their large surface area and size‐dependent properties, such as increased absorption coefficient, increased band‐gap energy, and reduced carrier‐scattering rate. This article provides a brief overview of some recent research activities in the area of hydrogen generation from PEC water splitting based on nanostructured semiconductor materials, with a particular emphasis on metal oxides. Both scientific and technical issues are critically analyzed and reviewed.     

A computational insight of electronic and optical properties of Cd-doped BaZrO3

First principles calculations are carried out to explore the structural, electronic and optical properties of Pure and Cd-doped BaZrO₃, an oxide-based perovskite material. To investigate these properties, Ultra-soft pseudo-potential (USP) is used as incorporated in Cambridge Serial Total Energy Package (CASTEP). In this system, the generalized gradient approximation (GGA) proposed by Perdew-Burke Erzenhoff (PBE) is used for exchange correlation potential. Cadmium (Cd) doping at Ba-site is more favorable as compare to Zr-site because new gamma points occurred which not only affects the electronic structure of the BaZrO₃ but also reduces the band gap from 3.127eV to 1.326eV and a transformation from indirect to direct band gap occurred. After doping, Fermi level shifted towards valance band which exhibits the characteristic of p-type semiconductor material. In optical properties, the absorption spectrum, refractive index (2.73), dielectric constants, reflectivity and energy loss function of the doped in comparison with pure material is presented. It has good optical response in UV region. The doping changes the optical behavior of BZO drastically thus making this material more effective for optoelectronic applications.     

籽晶层对喷雾热分解法生长ZnO薄膜结晶质量和光电性能的影响

通过脉冲激光沉积(PLD)方法在Si(100)衬底上沉积一层高质量的ZnO籽晶层,在籽晶层上进一步采用超声喷雾热分解(USP)法生长ZnO薄膜,研究了籽晶层对ZnO薄膜结晶质量和ZnO/Si异质结光电特性的影响。研究结果表明,在籽晶层的诱导作用下,USP法生长ZnO薄膜由多取向结构变为(002)单一取向,结晶性能得到了显著改善;籽晶层上生长的薄膜呈现出垂直于衬底生长的柱状晶结构,微观结构更加致密。通过研究紫外光照前后ZnO/Si异质结的整流特性,发现引入籽晶层后,反向偏压下异质结的光电响应显著增加,并且在开路状态下出现明显的光伏效应。     

应变超晶格(ZnS)1/(ZnSe)1的光学性质

用linear mufin tin orbital能带方法，计算Si衬底上（ZnS）_n/（ZnSe）_n（001）超晶格的能带结构，计算中采用外加调整势进行带隙修正．在得到较准确的能带结构和波函数的基础上，计算该超晶格系统的光学介电函数虚部ε₂（ω）．结果表明，该超晶格系统的光学性质结合了ZnS和ZnSe体材料光学性质的特点，在相当宽的能量范围内有较好的光谱响应．并且该超晶格系统是直接带隙材料，在光电器件应用中有很大潜力． 关键词：     

Photoelectrochemical cells using metal-decorated carbon nanotube electrodes

We fabricated the photoelectrochemical (PEC) cells using n-type TiO₂ and metal (Pt, Pd)-decorated carbon nanotubes (CNTs) as an anode and a cathode, respectively. Photovoltaic effects were clearly observed. Compared with conventional PEC cell with Pt cathode, a larger photo-voltage was found in the PEC cells with the metal-decorated CNT cathode due to p-type semiconducting properties of CNTs. Additionally, we connected two PEC cells in series to decompose water into oxygen and hydrogen. Indeed, the connected PEC cells yielded the photo-voltage of about 1.35 V, which is larger than 1.23 V required for water splitting. This result demonstrates the possibility of hydrogen generation using the connected PEC cells without an external bias.     

First-principles calculation of electronic structure of MgxZn1-xO codoped with aluminium and nitrogen

Aiming at developing p-type semiconductors and modulating the band gap for photoelectronic devices and band engineering, we present the ab initio numerical simulation of the effect of codoping ZnO with Al, N and Mg on the crystal lattice and electronic structure. The simulations are based on the Perdew--Burke--Ernzerhof generalised-gradient approximation in density functional theory. Results indicate that electrons close to the Fermi level transfer effectively when Al, Mg, and N replace Zn and O atoms, and the theoretical results were consistent with the experiments. The addition of Mg leads to the variation of crystal lattice, expanse of energy band, and change of band gap. These unusual properties are explained in terms of the computed electronic structure, and the results show promise for the development of next-generation photoconducting devices in optoelectronic information science and technology.     

A reproducible route to p-ZnO films and their application in light-emitting devices

Although great efforts have been made, reproducible p-type doping is still one of the largest hurdles that hinders the optoelectronic applications of ZnO. In this Letter, a reproducible route to p-type ZnO films employing lithium-nitrogen as a dual-acceptor dopant has been demonstrated, and p-i-n structured light-emitting devices (LEDs) have been constructed. Obvious purple emissions have been observed from the LEDs, confirming the applicability of the p-type ZnO films in optoelectronic devices. The results reported in this Letter provide a reproducible route to p-type ZnO films, and thus may lay a solid ground for future optoelectronic applications of ZnO.     

Be,Mg,Mn掺杂CuInO_2形成能的第一性原理研究

研制开发新型的光电材料对促进社会经济发展具有重要的科学意义和实用价值.利用宽禁带CuInO_2铟基材料实现全透明光电材料是目前深入研究的热点.通过基于密度泛函的第一性原理计算方法,本文计算出掺杂元素Mg, Be, Mn在CuInO_2的形成能.计算结果表明,施主类缺陷(如掺杂元素替代Cu原子或进入间隙位置)由于较高的形成能和较深的跃迁能级,很难在CuInO_2材料中出现N型导电;而受主缺陷中,在氧原子化学势极大的情况下, Mg原子替代In能成为CuInO_2理想的受主缺陷.计算结果可为制备性能优异的CuInO_2材料提供指导.     

Effect of annealing on the optical and electrical properties of ZnO:Er films

The effect of dopant concentration and annealing in the oxidizing atmosphere on the structural, optical, and electrical properties of ZnO:Er films deposited on sapphire substrates by the electron-beam evaporation method is investigated. The optical and electrical properties of these films were studied by UV-VIS-IR absorption and reflection spectroscopy, photoluminescence, and resistivity measurements. Experimental results reveal that as-deposited ZnO:Er films have both high transmittance in the visible range and low electrical resistivity and can be used as efficient transparent conducting oxides (TCOs). These films annealed in the oxidizing atmosphere have a visible emission band which can be used to fabricate light-emitting diodes.     

Comparative studies on p-type CuI grown on glass and copper substrate by SILAR method

Depending upon the method of synthesis and the nature of substrate surface, there is variation in the physico-chemical properties of the material. Cuprous iodide films are deposited at room temperature on the glass and copper substrates by a simple SILAR method and the obtained results are compared. The p-type material with optical band gap 2.88 eV is found to be possessing face-centered cubic crystal structure with lattice parameter 6.134 Å. We observed irregular particles for the CuI film on the glass substrate while patterned arrays of micro-rods with cabbage like tips on copper substrate, for the same preparative conditions. Also, the material deposited on copper is showing superhydrophobic nature (contact angle ∼156°) while that on glass it is hydrophilic (contact angle ∼88°). We have characterized the thin films by X-ray diffraction, scanning electron microscopy, surface roughness and contact angle measurement, thermoelectric power measurement and optical studies. This hydrophobic, p-type material with wide band gap will be helpful in the development of optoelectronic devices.     

Band gap engineering of atomically thin two-dimensional semiconductors

Atomically thin two-dimensional(2D) layered materials have potential applications in nanoelectronics, nanophotonics, and integrated optoelectronics. Band gap engineering of these 2D semiconductors is critical for their broad applications in high-performance integrated devices, such as broad-band photodetectors, multi-color light emitting diodes(LEDs), and high-efficiency photovoltaic devices. In this review, we will summarize the recent progress on the controlled growth of composition modulated atomically thin 2D semiconductor alloys with band gaps tuned in a wide range, as well as their induced applications in broadly tunable optoelectronic components. The band gap engineered 2D semiconductors could open up an exciting opportunity for probing their fundamental physical properties in 2D systems and may find diverse applications in functional electronic/optoelectronic devices.     

Energy band engineering of flexible gallium arsenide through substrate cracking with pre‐tensioned films

Flexible electronics based on the otherwise rigid conventional crystalline semiconductors is emerging as a new class of technology. However, the existing layer‐transfer approaches for implementing such technologies is mostly focused on maintaining the performance of the original device. Here we show that layer transfer through substrate cracking with a pre‐tensioned nickel film readily enables the manipulation of the electronic band structure in flexible gallium arsenide (GaAs) devices. We empirically and theoretically quantify the effect of ‘engineered' residual strain on the electronic band structure in these flexible GaAs devices. Photoluminescence and quantum efficiency measurements indicate the widening of the GaAs energy bandgap due to the residual compressive strain. The experimental results are in good agreement with our theoretical calculations. This study introduces a new way for strain engineering in flexible compound semiconductors with important implications for electronic and optoelectronic applications. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Hybrid silver nanoparticle and transparent conductive oxide structure for silicon solar cell applications

Transparent conductive oxides (TCOs) have been widely used as electrodes for various solar cell structures. For heterojunction silicon wafer solar cells, the front TCO layer not only serves as a top electrode (by enhancing the lateral conductance of the underlying amorphous silicon film), but also as an antireflection coating. These requirements make it difficult to simultaneously achieve excellent conductance and transparency, and thus, only high‐quality indium tin oxide (ITO) has as yet found its way into industrial heterojunction silicon wafer solar cells. In this Letter, we present a cost‐effective hybrid structure consisting of a TCO layer and a silver nano‐particle mesh. This structure enables the separate optimization of the electrical and optical requirements. The silver nanoparticle mesh provides high electrical conductance, while the TCO material is optimized as an antireflection coating. Therefore, this structure allows the use of cost‐effective (and less conductive) TCO materials, such as aluminium‐doped zinc oxide. The performance of the hybrid structure is demonstrated to achieve a similar visible transmission (～86% in the 380–780 nm range) as an 80 nm thick ITO layer, but with 10 times better lateral conductance. The presented hybrid structure thus seems well suited for a variety of photovoltaic devices. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Rational design of photoelectrodes for photoelectrochemical water splitting and CO2 reduction

Solar energy has promising potential for building sustainable society. Conversion of solar energy into solar fuels plays a crucial role in overcoming the intermittent nature of the renewable energy source. A photoelectrochemical (PEC) cell that employs semiconductor as photoelectrode to split water into hydrogen or fixing carbon dioxide (CO₂) into hydrocarbon fuels provides great potential to achieve zero-carbon-emission society. A proper design of these semiconductor photoelectrodes thus directly influences the performance of the PEC cell. In this review, we investigate the strategies that have been put towards the design of efficient photoelectrodes for PEC water splitting and CO₂ reduction in recent years and provide some future design directions toward next-generation PEC cells for water splitting and CO₂ reduction.     

Structural,electronic and optical properties of Ca3Bi2: First-principles investigation

In this work by applying first principles calculations structural, electronic and optical properties of Ca₃Bi₂ compound in hexagonal and cubic phases are studied within the framework of the density functional theory using the full potential linearized augmented plane wave (FP-LAPW) approach. According to our study band gap for Ca₃Bi₂ in hexagonal phase are 0.47, 0.96 and 1?eV within the PBE-GGA, EV-GGA and mBJ-GGA, respectively. The corresponding values for cubic phase are 1.24, 2.08 and 2.14?eV, respectively. The effects of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths and anti-symmetry gap are investigated. It is found that the hydrostatic pressure increases the band widths of all bands below the Fermi energy while it decreases the band gap and the anti-symmetry gap. In our calculations, the dielectric tensor is derived within the random phase approximation (RPA). The first absorption peak in imaginary part of dielectric function for both phases is located in the energy range 2.0–2.5?eV which are beneficial to practical applications in optoelectronic devices in the visible spectral range. For instance, hexagonal phase of Ca₃Bi₂ with a band gap around 1?eV can be applied for photovoltaic application and cubic phase with a band gap of 2?eV can be used for water splitting application. Moreover, we found the optical spectra of hexagonal phase are anisotropic along E||x and E||z.     

层状氧化钼的电子结构、磁和光学性质第一原理研究

按照基于自旋密度泛函理论的赝势平面波第一原理计算方法,理论研究了两种层堆叠结构氧化钼(正交和单斜MoO_3)的电子结构、磁性和光学特性,探讨其作为电致变色材料或电磁材料在光电子器件中的技术应用.采用先进的半局域GGA-PW91和非局域HSE06交换相关泛函精确计算晶体结构和带隙宽度.计算得出较低密排面解离能,表明两种层状氧化钼的单片层很容易从体材料上剥落.能带结构和投影态密度分析表明:导带底和价带顶电子态主要来自于层平面方向成键的原子轨道,呈现典型的二维电子结构特征.无缺陷的MoO_3块体材料具有明显的磁矩,O空位会导致磁矩增加;由Mo原子和顶点氧原子产生的亚铁磁耦合磁矩是MoO_3层状材料磁性的主要来源;层状氧化钼在可见光区具有明显的光吸收响应,光吸收谱表现出显著的各向异性并在带电时发生明显的蓝移或形成新的低频可见光吸收峰.计算结果证明层状氧化钼具有明显的电致变色和磁控性能,为设计高性能电磁或光电子功能材料提供了理论依据和技术数据.     

First‐principles identification of defect levels in Er‐doped GaN

Erbium (Er) doped GaN has been studied extensively for optoelectronic applications, yet its defect physics is still not well understood. In this work, we report a first‐principles hybrid density functional study of the structure, energetics, and thermodynamic transition levels of Er‐related defect complexes in GaN. We discover for the first time that Er_Ga–C_N–V_N, a defect complex of Er, a C impurity, and an N vacancy, and Er_Ga–O_N–V_N, a complex of Er, an O impurity, and an N vacancy, form defect levels at 0.18 eV and 0.46 eV below the conduction band, respectively. Together with Er_Ga–V_N, a complex of Er and an N vacancy which has recently been found to produce a donor level at 0.61 eV, these defect complexes provide explanation for the Er‐related defect levels observed in experiments. The role of these defects in optical excitation of the luminescent Er center is also discussed.