Stability and optoelectronic property of lead-free halide double perovskite Cs_(2)B′BiI_(6)(B′=Li,Na and K)

Although lead-based perovskite solar cells have achieved more than 25%power conversion efficiency,the toxicity of lead and instability are still urgent problems faced in industrial application.Lead-free halide double perovskite(DP)materials are promising candidates to resolve these issues.Based on the density functional theory,we explore the geometric stability,thermodynamic stability,mechanical stability,electronic structures,and optical properties of theCs_(2)B 0BiI_(6)(B 0=Li,Na and K)DP materials.By analyzing the tolerance factor and octahedral factor,we find the geometric stabilities ofCs_(2)NaBiI_(6) andCs_(2)KBiI_(6) DPs are better thanCs_(2)LiBiI_(6).By calculating the total energy,formation energy and decomposition energy,we propose that the most favorable structure ofCs_(2)B 0BiI_(6) is the orthorhombic phase,andCs_(2)LiBiI_(6) is less stable relative to the other two counterparts from an energetic viewpoint.Mechanical stability evaluations reveal that the orthorhombicCs_(2)LiBiI_(6) material is less stable relative to the isostructuralCs_(2)NaBiI_(6) andCs_(2)KBiI_(6) DPs.The mechanical property calculations indicate that theCs_(2)B 0BiI_(6) DPs possess good ductility,which can be used as flexible materials.Electronic structures and optical property calculations show that the orthorhombicCs_(2)B 0BiI_(6) DPs have suitable band gap values,weaker exciton binding energies,and excellent optical absorption performance in the visible-light range.Based on the above comprehensive assessments,we can conclude that the orthorhombic Cs_(2)NaBiI_(6) and Cs_(2)KBiI_(6) DPs with good stability are promising candidates for solar cell applications.

Stability and optoelectronic property of low-dimensional organic tin bromide perovskites

The toxicity and degradation of hybrid lead-halide perovskites hinder their extensive applications.It is thus of great importance to explore non-toxic alternative materials with excellent stability and optoelectronic property.We investigate the atomic structures and optoelectronic properties of non-toxic organic tin bromide perovskites(OTBP)with one/zerodimensional(1D/0D)structures by first-principles calculations.The calculated atomic structures show that the 1D/0D OTBPs are stable and the structure of inorganic octahedra in 0D is higher order than that in 1D.Moreover,the origination of exceptional purity emitting light in experiments is explained based on the calculated electronic structure.

Comparative Performance Analysis of MAPbI3 and FAPbI3 Perovskites: Study of Optoelectronic Properties and Stability

The exploitation of fossil resources to meet humanity’s energy needs is the root cause of the climate warming phenomenon facing the planet. In this context, non-carbon-based energies, such as photovoltaic energy, are identified as crucial solutions. Organic perovskites MAPbI3 and FAPbI3, characterized by their abundance, low cost, and ease of synthesis, are emerging as candidates for study to enhance their competitiveness. It is within this framework that this article presents a comparative analysis of the performances of MAPbI3 and FAPbI3 perovskites in the context of photovoltaic devices. The analysis focuses on the optoelectronic characteristics and stability of these high-potential materials. The optical properties of perovskites are rigorously evaluated, including band gaps, photoluminescence, and light absorption, using UV-Vis spectroscopy and photoluminescence techniques. The crystal structure is characterized by X-ray diffraction, while film morphology is examined through scanning electron microscopy. The results reveal significant variations between the two types of perovskites, directly impacting the performance of resulting solar devices. Simultaneously, the stability of perovskites is subjected to a thorough study, exposing the materials to various environmental conditions, highlighting key determinants of their durability. Films of MAPbI3 and FAPbI3 demonstrate distinct differences in terms of topography, optical performance, and stability. Research has unveiled that planar perovskite solar cells based on FAPbI3 offer higher photoelectric conversion efficiency, surpassing their MAPbI3-based counterparts in terms of performance. These advancements aim to overcome stability constraints and enhance the long-term durability of perovskites, ultimately aiming for practical application of these materials. This comprehensive comparative analysis provides an enlightened understanding of the optoelectronic performance and stability of MAPbI3 and FAPbI3 perovskites, which is critically important to guide future research and development of solar devices that are both more efficient and sustainable.

Structural and optoelectronic properties of AZO thin films prepared by RF magnetron sputtering at room temperature

Al-doped ZnO thin films were prepared on glass substrate using an ultra-high density target by RF magnetron sputtering at room temperature. The microstructure, surface morphology, optical and electrical properties of AZO thin films were investigated by X-ray diffractometer, scanning electron microscope, UV-visible spectrophotometer, four-point probe method, and Hall-effect measurement system. The results showed that all the films obtained were polycrystalline with a hexagonal structure and average optical transmittance of AZO thin films was over 85 % at different sputtering powers. The sputtering power had a great effect on optoelectronic properties of the AZO thin films, especially on the resistivity. The lowest resistivity of 4.5×10^-4 Ω·cm combined with the transmittance of 87.1% was obtained at sputtering power of 200 W. The optical band gap varied between 3.48 and 3.68 eV.

Electrical characteristics and optoelectronic properties of metal-semiconductor-metal structure with zinc oxide nanowires across Au electrodes

This paper reports on a method of assembling semiconducting ZnO nanowires onto a pair of Au electrodes to construct a metal--semiconductor metal （MSM） structure by dieleetrophoresis and studying on its electrical characteristics by using current-voltage （Ⅰ - Ⅴ） measurements. An electronic model with two back to back Sehottky diodes in series with a semiconductor of nanowires was established to study the electrical transport of the MSM structures. By fitting the measured Ⅰ - Ⅴ characteristics using the proposed model, the parameters of the Schottky contacts and the resistance of nanowires could be acquired. The photoelectric properties of the MSM structures were also investigated by analysing the measurements of the electrical transports under various light intensities. The deduced results demonstrate that ZnO nanowires and their Schottky contacts with Au electrodes both contribute to photosensitivity and the MSM structures with ZnO nanowires are potentially applicable for photonic devices.

Theoretical Study on the Structural and Optoelectronic Properties of the Linear Perfluorooctane Sulfonate (PFOS)

The perfluoroalkyl substances（PFS） have attracted considerable attention in recent years as a persistent global pollutant to be able to bioaccumulate in higher organisms.In this paper,theoretical analysis on electronic structures,optoelectronic properties and absorption spectra properties of the perflurooctane sulfonate（PFOS） in gas phase have been investigated by using the DFT/TD-DFT method.The geometric structures,electrostatic potentials,energy gaps,ionization potentials,electron affinities,frontier molecular orbital,excitation energies and absorption spectra for the ground state of PFOS were calculated.The result indicates that the ability of accepting electron of neutral PFOS is larger than that of anionic PFOS,while the electron excited by UV irradiation from HOMO to LUMO in the anionic PFOS is easier than that in the neutral PFOS.

Investigation of optoelectronic properties of pure and Co substituted α-Al_2O_3 by Hubbard and modified Becke–Johnson exchange potentials

Advanced GGA ＋ U（Hubbard） and modified Becke–Johnson（mBJ） techniques are used for the calculation of the structural, electronic, and optical parameters of α-Al2-x CoxO3（x = 0.0, 0.167） compounds. The direct band gaps calculated by GGA and m BJ for pure alumina are 6.3 eV and 8.5 eV, respectively. The m BJ approximation provides results very close to the experimental one（8.7 eV）. The substitution of Al with Co reduces the band gap of alumina. The wide and direct band gap of the doped alumina predicts that it can efficiently be used in optoelectronic devices. The optical properties of the compounds like dielectric functions and energy loss function are also calculated. The rhombohedral structure of theα-Al2-x CoxO3（x = 0.0, 0.167） compounds reveal the birefringence properties.

Effect of Back Diffusion of Mg Dopants on Optoelectronic Properties of InGaN-Based Green Light-Emitting Diodes

The effect of back-diffusion of Mg dopants on optoelectronic characteristics of InGaN-based green light-emitting diodes （LEDs） is investigated. The LEDs with less Mg back-diffusion show blue shifts of longer wavelengths and larger wavelengths with the increasing current, which results from the Mg-dopant-related polarization screening. The LEDs show enhanced efficiency with the decreasing Mg back-diffusion in the lower current region. Light outputs follow the power law L α I^m, with smaller parameter m in the LEDs with less Mg back-diffusion, indicating a lower density of trap states. The trap-assisted tunneling current is also suppressed by reducing Mg- defect-related nonradiative centers in the active region. Furthermore, the forward current-voltage characteristics are improved.

Elastic and Optoelectronic Properties of KCdF3:ab initio Calculations through LDA/GGA/TB-mBJ within FP-LAPW Method

Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augmented plane wave （FP-LAPW） method. The exchange correlation effects are included through the local density approximation （LDA ）, generalized gradient approximation （GGA） and modified Becke-Johnson （mBJ） exchange potential The calculated lattice constant is in good agreement with the experimental result. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young＇s modulus and Poisson＇s ratio are calculated. KCdF3 is ductile and elastically anisotropic. The calculations of the electronic band structure, density of states （DOS） and charge density show that this compound has an indirect energy band gap （M-F） with a mixed ionic and covalent bonding. The contribution of the different bands is analyzed from the total and partial density of states curves. Optical response of the dielectric functions, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of O-40eV. The compound KCdF3 can be used for high-frequency optical and optoelectronic devices.

Theoretical investigation of halide perovskites for solar cell and optoelectronic applications

The solar cell based on organic-inorganic hybrid halide perovskite is progressing amazingly fast in last decade owing to the robust experimental and theoretical investigations. First-principles calculation is one of the crucial ways to understand the nature of the materials and is practically helpful to the development and application of perovskite solar cells. Here, we briefly review the progress of theoretical studies we made in the last few years on the modification of electronic structures of perovskites by varying the composition, configuration, and structure, and the new understandings into the defect properties of halide perovskites for solar cell and optoelectronic applications. These understandings are foundations and new starting points for future investigations. We hope the experience and inspiration gained from these studies encourage more theoretical explorations for new functional perovskite-based materials.

Pressure-induced enhancement of optoelectronic properties in PtS2

PtS2, which is one of the group-10 transition metal dichalcogenides, attracts increasing attention due to its extraordinary properties under external modulations as predicted by theory, such as tunable bandgap and indirect-to-direct gap transition under strain; however, these properties have not been verified experimentally. Here we report the first experimental exploration of its optoelectronic properties under external pressure. We find that the photocurrent is weakly pressuredependent below 3 GPa but increases significantly in the pressure range of 3 GPa–4 GPa, with a maximum ～ 6 times higher than that at ambient pressure. X-ray diffraction data shows that no structural phase transition can be observed up to26.8 GPa, which indicates a stable lattice structure of PtS2 under high pressure. This is further supported by our Raman measurements with an observation of linear blue-shifts of the two Raman-active modes to 6.4 GPa. The pressure-enhanced photocurrent is related to the indirect-to-direct/quasi-direct bandgap transition under pressure, resembling the gap behavior under compression strain as predicted theoretically.

Effects of ⅢB transition metals on optoelectronic and magnetic properties of HoMnO_3: A first principles study

The optoelectronic and magnetic properties of pure HoMnO3 and Ho0.67T0.33MnO3 （T = La, Y） alloys in hexagonal phase are theoretically investigated by using the first-principles calculations. The investigations are performed by means of the density functional theory through using the spin polarized generalized gradient approximation plus the Hubbard potential （SPGGA ＋ U, Ueff =3 eV）. The studied material HoMnO3 exhibits two indirect band gaps： 1.58 eV for the spin- up state and 0.72 eV for the spin-down state along the S-G direction within the SPGGA ＋ U approximation. It is found that the band gap of pure HoMnO3 for the spin-up state increases with increasing La and Y dopants. The results show that all of the studied materials have semi-metallic behaviors for the spin-up state and semiconducting character for the spin-down state. The substitutions of La and Y for Ho in HoMnO3 cause the static dielectric constant （ε0） to increase in the x direction but to decrease in the z direction. The calculated optical conductivity spectrum of HoMnO3 in a low energy range is in good agreement with the recent experimental data.

Modulated optical and ferroelectric properties in a lateral structured ferroelectric/semiconductor van der Waals heterojunction

Modulation between optical and ferroelectric properties was realized in a lateral structured ferroelectric CuInP_(2)S_(6)(CIPS)/semiconductor MoS_(2) van der Waals heterojunction.The ferroelectric hysteresis loop area was modulated by the optical field.Two types of photodetection properties can be realized in a device by changing the ON and OFF states of the ferroelectric layer.The device was used as a photodetector in the OFF state but not in the ON state.The higher tunnelling electroresistance(~1.4×10^(4))in a lateral structured ferroelectric tunnelling junction was crucial,and it was analyzed and modulated by the barrier height and width of the ferroelectric CIPS/semiconductor MoS_(2) Schottky junction.The new parameter of the ferroelectric hysteresis loop area as a function of light intensity was introduced to analyze the relationship between the ferroelectric and photodetection properties.The proposed device has potential application as an optoelectronic sensory cell in the biological nervous system or as a new type of photodetector.

Electron-transporting boron-doped polycyclic aromatic hydrocarbons:Facile synthesis and heteroatom doping positions-modulated optoelectronic properties

While heteroatom doping serves as a powerful strategy for devising novel polycyclic aromatic hydrocarbons(PAHs), the further fine-tuning of optoelectronic properties via the precisely altering of doping patterns remains a challenge. Herein, by changing the doping positions of heteroatoms in a diindenopyrene skeleton, we report two isomeric boron, sulfur-embedded PAHs, named Anti-B_(2)S_(2) and Syn-B_(2)S_(2), as electron transporting semiconductors. Detailed structure-property relationship studies revealed that the varied heteroatom positions not only change their physicochemical properties, but also largely affect their solid-state packing modes and Lewis base-triggered photophysical responses. With their low-lying frontier molecular orbital levels, n-type characteristics with electron mobilities up to 1.5 × 10^(-3)cm^(2)V^(-1)s^(-1)were achieved in solution-processed organic field-effect transistors. Our work revealed the critical role of controlling heteroatom doping patterns for designing advanced PAHs.

Influence of reaction gas flows on the properties of SiGe:H thin film prepared by plasma assisted reactive thermal chemical vapour deposition

A new preparing technology, very high frequency plasma assisted reactive thermal chemical vapour deposition （VHFPA-RTCVD）, is introduced to prepare SiGe：H thin films on substrate kept at a lower temperature. In the previous work, reactive thermal chemical vapour deposition （I^TCVD） technology was successfully used to prepare SiGe：H thin films, but the temperature of the substrate needed to exceed 400℃. In this work, very high frequency plasma method is used to assist RTCVD technology in reducing the temperature of substrate by largely enhancing the temperature of reacting gases on the surface of the substrate. The growth rate, structural properties, surface morphology, photo- conductivity and dark-conductivity of SiGe：H thin films prepared by this new technology are investigated for films with different germanium concentrations, and the experimental results are discussed.

Preparation and Characterization of Hg_(0.8)Cd_(0.2)Te Epilayers Grown by Hot Wall MOCVD

Hg_(1-x)Cd_xTe(CMT)epilayers with corresponding wavelength of 10.6μm(x=0.2)were reproducibly grown on GaAs substrates in a movable hot wall MOCVD reactor.Rather high uniformity of solid compo- sitions was obtained.X-ray diffraction,TEM,DCXD,FTIR and Van der Pauw technique were employed to determine the crystalline,optical and electrical properties of CMT epilayers,which are effectively im- proved as compared with the previous data.

Effect of substrate rotation speed on structure and properties of Al-doped ZnO thin films prepared by rf-sputtering

Al-doped ZnO(AZO)thin films were deposited on glass substrates by rf-sputtering at room temperature.The effects of substrate rotation speed(ωS)on the morphological,structural,optical and electrical properties were investigated.SEM transversal images show that the substrate rotation produces dense columnar structures which were found to be better defined under substrate rotation.AFM images show that the surface particles of the samples formed under substrate rotation are smaller and denser than those of a stationary one,leading to smaller grain sizes.XRD results show that all films have hexagonal wurtzite structure and preferred c-axis orientation with a tensile stress along the c-axis.The average optical transmittance was above90%in UV-Vis region.The lowest resistivity value(8.5×10?3Ω·cm)was achieved atωS=0r/min,with a carrier concentration of1.8×1020cm?3,and a Hall mobility of4.19cm2/(V·s).For all other samples,the substrate rotation induced changes in the carrier concentration and Hall mobility which resulted in the increasing of electrical resistivity.These results indicate that the morphology,structure,optical and electrical properties of the AZO thin films are strongly affected by the substrate rotation speed.

Achieving high-performance multilayer MoSe2 photodetectors by defect engineering

Optoelectronic properties of MoSe2 are modulated by controlled annealing in air.Characterizations by Raman spectroscopy and XPS demonstrate the introduction of oxygen defects.Considerable increase in electron and hole mobilities reveals the highly improved electron and hole transport.Furthermore,the photocurrent is enhanced by nearly four orders of magnitudes under 7 nW laser exposure after annealing.The remarkable enhancement in the photoresponse is attributed to an increase in hole trapping centers and a reduction in resistance.Furthermore,the annealed photodetector shows a fast time response on the order of 10 ms and responsivity of 3×10^(4) A/W.

Preparation,Properties,and Applications of Low-Dimensional Molecular Organic Nanomaterials

In recent years, great progress has been made in research and development of small-molecule organic materials with various low-dimensional nanostructures. This paper presents a comprehensive review of recent research progress in this field, including preparation, electronic and optoelectronic properties and applications. First, an introduction gives to the reprecipitation, soft templates methods, and progress in synthesis and morphological control of low-dimensional small-molecule organic nanomaterials. Their unique optical and electronic properties and research progress in these aspects are reviewed and discussed in detail. Applications based on low-dimensional small-molecule organic nanomaterials are briefly described. Finally, some perspectives to the future development of this field are addressed.

Introduction of Ag nanoparticles by picosecond LIFT to improve the photoelectric property of AZO films

The photoelectric properties of conductive films are improved by doping Ag on aluminum-doped zinc oxide(AZO)films by laser induced forward transfer(LIFT).Firstly,the picosecond laser induced transfer mechanism of Ag films was revealed by numerical simulation;then,different-thickness Ag films were deposited on the AZO films by picosecond LIFT.When the film thickness is 30 nm and,50 nm,we have successfully obtained some Ag-AZO films with better optoelectronic properties by adjusting the laser parameters.