SCAPS 1D Simulation of a Lead-Free Perovskite Photovoltaic Solar Cell Using Hematite as Electron Transport Layer

In recent years, there has been remarkable progress in the performance of metal halide perovskite solar cells. Studies have shown significant interest in lead-free perovskite solar cells (PSCs) due to concerns about the toxicity of lead in lead halide perovskites. CH3NH3SnI3 emerges as a viable alternative to CH3NH3PbX3. In this work, we studied the effect of various parameters on the performance of lead-free perovskite solar cells using simulation with the SCAPS 1D software. The cell structure consists of α-Fe2O3/CH3NH3SnI3/PEDOT: PSS. We analyzed parameters such as thickness, doping, and layer concentration. The study revealed that, without considering other optimized parameters, the efficiency of the cell increased from 22% to 35% when the perovskite thickness varied from 100 to 1000 nm. After optimization, solar cell efficiency reaches up to 42%. The optimization parameters are such that, for example, for perovskite: the layer thickness is 700 nm, the doping concentration is 1020 and the defect density is 1013 cm−3, and for hematite: the thickness is 5 nm, the doping concentration is 1022 and the defect concentration is 1011 cm−3. These results are encouraging because they highlight the good agreement between perovskite and hematite when used as the active and electron transport layers, respectively. Now, it is still necessary to produce real, viable photovoltaic solar cells with the proposed material layer parameters.

Defect Engineering on Carbon‑Based Catalysts for Electrocatalytic CO2 Reduction

Electrocatalytic carbon dioxide(CO2)reduction(ECR)has become one of the main methods to close the broken carbon cycle and temporarily store renewable energy,but there are still some problems such as poor stability,low activity,and selectivity.While the most promising strategy to improve ECR activity is to develop electrocatalysts with low cost,high activity,and long-term stability.Recently,defective carbon-based nanomaterials have attracted extensive attention due to the unbalanced electron distribution and electronic structural distortion caused by the defects on the carbon materials.Here,the present review mainly summarizes the latest research progress of the construction of the diverse types of defects(intrinsic carbon defects,heteroatom doping defects,metal atomic sites,and edges detects)for carbon materials in ECR,and unveil the structure-activity relationship and its catalytic mechanism.The current challenges and opportunities faced by high-performance carbon materials in ECR are discussed,as well as possible future solutions.It can be believed that this review can provide some inspiration for the future of development of high-performance ECR catalysts.

Defective/Doped Graphene-Based Materials as Cathodes for Metal-Air Batteries

Graphene,as a proof-of-concept two-dimensional material,has proven to have excellent physical and chemical properties.Its derivatives,such as defective or doped graphene,are also applied as catalytic materials for metal-air batteries(MABs).MABs have been recognized as possible candidates for new-generation energy storage systems due to their ultra-high theoretical energy density.So far,graphene and its derivatives with optimized structures have been widely explored to improve the electrochemical performance in MABs.Generally speaking,perfect graphene crystalline is inert for many catalytic processes,while defects and heteroatoms can endow graphene with high activity for many electrocatalytic reactions.Under this circumstance,recent progress is summarized for defective/doped graphene as air cathodes in aqueous or organic MABs,which are actually different electrochemical systems with distinct requirements for air cathodes.Also,the relationship is clarified between graphene defects/doping and electrocatalytic mechanisms that can be the guidance for catalyst design.Future directions are also prospected for the development of graphene-based MAB cathodes.

Optical and defect properties of S-doped and Al-doped GaSe crystals

S-doped and Al-doped GaSe crystals are promising materials for their applications in nonlinear frequency conversion devices. The optical and defect properties of pure, S-doped, and Al-doped GaSe crystals were studied by using photoluminescence（PL） and Fourier transform infrared spectroscopy（FT-IR）. The micro-topography of（0001） face of these samples was observed by using scanning electron microscope（SEM） to investigate the influence of the doped defects on the intralayer and interlayer chemical bondings. The doped S or Al atoms form the SSe^0 or AlGa^＋1） substitutional defects in the layer GaSe structure, and the positive center of AlGa-^＋1 could induce defect complexes. The incorporations of S and Al atoms can change the optical and mechanical properties of the GaSe crystal by influencing the chemical bonding of the layer structure. The study results may provide guidance for the crystal growth and further applications of S-doped and Al-doped GaSe crystals.

Structural, Optical and Electrical Properties of Li-doped ZnO Thin Films Influenced by Annealing Temperature

Li-doped ZnO thin films had been grown by radio frequency magnetron sputtering and then annealed under various annealing temperatures. The characteristics of ZnO films were examined by XRD, FESEM, Hall measurement and optical transmission spectra. Results showed that p type conduction was observed in Li doped ZnO films annealed at 500-600 ℃ and thep type ZnO films possessed a good crystalline with c-axis orientation, dense surface, and average transmission of about 85% in visible spectral region.

Probing the compound effect of spatially varying intrinsic defects and doping on mechanical properties of hybrid graphene monolayers

Doping in pristine 2 D materials brings about the advantage of modulating wide range of mechanical properties simultaneously.However,intrinsic defects(such as Stone-Wales and nanopore) in such hybrid materials are inevitable due to complex manu facturing and synthesis processes.Besides that,de fects and irregularities can be intentionally induced in a pristine nanostructure for multi-synchronous modulation of various multi-functional properties.Whatever the case may be,in order to realistically analyse a doped graphene sheet,it is of utmost importance to investigate the compound effect of doping and defects in such 2 D monolayers.Here we present a molecular dynamics based investigation for probing mechanical properties(such as Young’s modulus,post-elastic behaviour,failure strength and strain)of doped graphene(C14 and Si) coupling the effect of inevitable defects.Spatial sensitivity of defect and doping are systematically analyzed considering different rational instances.The study reveals the effects of individual defects and doping along with their possible compounded influences on the failure stress,failure strain,Young’s modulus and constitutive relations beyond the elastic regime.Such detailed mechanical characterization under the practically relevant compound effects would allow us to access the viability of adopting doped graphene in various multifunctional nanoelectromechanical devices and systems in a realistic situation.

Effect of Ar ion irradiation on the room temperature ferromagnetism of undoped and Cu-doped rutile TiO_2 single crystals

Remarkable room-temperature ferromagnetism was observed both in undoped and Cu-doped rutile TiO2 single crystals（SCs）.To tune their magnetism,Ar ion irradiation was quantitatively performed on the two crystals in which the saturation magnetizations for the samples were enhanced distinctively.The post-irradiation led to a spongelike layer in the near surface of the Cu-doped TiO2.Meanwhile,a new CuO-like species present in the sample was found to be dissolved after the post-irradiation.Analyzing the magnetization data unambiguously reveals that the experimentally observed ferromagnetism is related to the intrinsic defects rather than the exotic Cu ions,while these ions are directly involved in boosting the absorption in the visible region.

Effect of samarium doping on structural, optical and magnetic properties of vertically aligned ZnO nanorod arrays

Samarium doped vertically aligned one dimensional ZnO nanorod（NR） arrays were grown by vapor phase transport（VPT） method through vapor solid（VS） growth process. Influence of different concentrations（0% to 8%） of Sm（all Sm contents in the paper are in mass fraction） on the ZnO NR arrays were investigated by X-ray diffraction（XRD）, field emission scanning electron microscopy（FESEM）, photoluminescence（PL）, Raman spectroscopy and vibrating sample magnetometry（VSM） techniques, respectively. X-ray diffraction studies revealed that the ZnO NR arrays were perfectly oriented along（002） crystallographic orientation with wurtzite crystal structure. Photoluminescence results showed an increase in oxygen vacancies due to increase in Sm doping. M-H curves revealed enhanced ferromagnetic behavior, and the magnetic moment values were 0.45, 0.363, 1.694, 3.613 and 2.197 emu/cm^3 for（0–8%） Sm doped ZnO NR arrays respectively. The curve revealed that paramagnetic behavior was observed for undoped ZnO NR arrays and on increasing the Sm dopant to 4%, paramagnetic switched to ferromagnetic behavior.

Influence of tension-twisting deformations and defects on optical and electrical properties of B,N doped carbon nanotube superlattices

As the era of nanoelectronics is dawning,CNT（carbon nanotube）,a one-dimensional nano material with outstanding properties and performances,has aroused wide attention.In order to study its optical and electrical properties,this paper has researched the influence of tension-twisting deformation,defects,and mixed type on the electronic structure and optical properties of the armchair carbon nanotube superlattices doped cyclic alternately with B and N by using the first-principle method.Our findings show that if tension-twisting deformation is conducted,then the geometric structure,bond length,binding energy,band gap and optical properties of B,N doped carbon nanotube superlattices with defects and mixed type will be influenced.As the degree of exerted tension-twisting deformation increases,B,N doped carbon nanotube superlattices become less stable,and B,N doped carbon nanotube superlattices with defects are more stable than that with exerted tension-twisting deformations.Proper tension-twisting deformation can adjust the energy gap of the system;defects can only reduce the energy gap,enhancing the system metallicity;while the mixed type of 5%tension,twisting angle of 15° and atomic defects will significantly increase the energy gap of the system.From the perspective of optical properties,doped carbon nanotubes may transform the system from metallicity into semi-conductivity.

Mg doping and native N vacancy effect on electronic and transport properties of AlN nanowires

The effects of Mg doping(MgAl) and native N vacancy(VN) on the electronic structures and transport properties of Al N nanowire(Al NNW) were theoretically investigated by using density functional theory. Either the MgAl defect or the VN defect prefers to be formed on the Al NNW surfaces. Both MgAl and VN defects could increase the conductivity owing to introducing a defect band inside the band gap of Al N and split the Al N band gap into two subgaps. The defect concentration has little influence on the magnitude of the subgaps. The MgAl serves as a shallow acceptor rendering the nanowire a p-type conductor. The VN introduces a deep donor state enabling the nanowire an n-type conductor. The MgAl systems exhibit higher conductivity than the VN ones owing to the narrow subgaps of MgAl systems. The conductivity is roughly proportional to the defect concentration in the MgAl and VN defect systems. When the MgAl and VN coexist, the hole state of the MgAl defect and the electron state of the VN defect will compensate each other and their coupling state appears just above the valence-band maximum leading to a little decrease of the band gap compared with the pure Al NNW, which is unfavorable for the enhancing of the conductivity.

Defect energetics and magnetic properties of 3d-transition-metal-doped topological crystalline insulator SnTe

The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3d transition-metal(TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TMdoping in SnTe with a higher concentration will be difficult unless clustering. In the dilute doping regime, all the magnetic TMatoms are in the high-spin states, indicating that the spin splitting energy of 3d TM is stronger than the crystal splitting energy of the SnTe ligand. Importantly, Mn-doped SnTe has relatively low defect formation energy, largest local magnetic moment, and no defect levels in the bulk gap, suggesting that Mn is a promising magnetic dopant to realize the magnetic order for the theoretically-proposed large-Chern-number quantum anomalous Hall effect(QAHE) in SnTe.

High-quality ZnO growth, doping, and polarization effect

The authors have reported their recent progress in the research field of ZnO materials as well as the corresponding global advance. Recent results regarding（1） the development of high-quality epitaxy techniques,（2） the defect physics and the Te/N co-doping mechanism for p-type conduction, and（3） the design, realization,and properties of the ZnMgO/ZnO hetero-structures have been shown and discussed. A complete technology of the growth of high-quality ZnO epi-films and nano-crystals has been developed. The co-doping of N plus an isovalent element to oxygen has been found to be the most hopeful path to overcome the notorious p-type hurdle. High mobility electrons have been observed in low-dimensional structures utilizing the polarization of ZnMgO and ZnO.Very different properties as well as new physics of the electrons in 2DEG and 3DES have been found as compared to the electrons in the bulk.