Sharif Digital Repository

The fabrication of efficient perovskite solar cells (PSCs) using all-vacuum processing is still challenging due to the limitations in the vacuum deposition of the hole transporting layer (HTL). Herein, inverted PSCs using copper (II) phthalocyanine (CuPC) as an ideal alternative HTL for vacuum processing are fabricated. After proper optimization, a PSC with a power conversion efficiency (PCE) of 20.3% is achieved, which is much better than the PCEs (16.8%) of devices with solution-based CuPC. As it takes a long time to dissolve CuPC in the solution-based device, the evaporation approach has better advantage in terms of fast processing. In addition, the device with the evaporated CuPC HTL... 

In this research, the atomic scale local structures in (Zr0.5Cu0.5)100−xAlx (x = 0,2,4,6,8,10,12) bulk metallic glass was studied using molecular dynamics simulation method. The pair distribution function, Voronoi analysis and mean squared displacement (MSD) were adopted for investigation of the local structures. It was found that Cu- and Al-centered full icosahedra possess the most frequency accompanied by the most changes during the glass transition process in the supercooled liquid region temperature. Moreover, it was observed that the Al-centered full icosahedra (Al-FI) and Cu-centered full icosahedra (Cu-FI) clusters with 2.5% and 1.9% increase (relative to total atoms), respectively,... 

Despite brilliant properties of glass ionomer cement (GIC), its weak mechanical property poses an obstacle for its use in medical applications. The present research aims to formulate hydroxyapatite/yttria-stabilized zirconia (HA/YSZ) in the composition of GIC to enhance mechanical properties and to improve fluoride release of GIC. HA/YSZ was synthesized via a sol-gel method and characterized by applying X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), X-ray photo-emission spectroscopy (XPS) and simultaneous thermal analysis (STA) along with transmission electron microscopy (TEM) methods. The synthesized nanocomposite was mixed with GIC at a fixed composition of 5.... 

The effect of temperature on the short-range order (SRO) structures, deformation mechanisms and failure modes of metallic glasses (MGs) is of fundamental importance for their practical applications. However, due to lack of direct structural information at the atomistic level from experiments and the absence of previous molecular dynamics (MD) simulations to reproduce experimental observations over a wide range of temperature, this issue has not been well understood. Here, by carefully constructing the atomistic models of Cu64Zr36 and Fe80W20 MGs, we are able to reproduce the major deformation modes observed experimentally, i.e. single shear banding (SB) at low temperatures, multiple... 

Interface engineering of solar cell device is a prominent strategy to improve the device performance. Herein, we synthesize reduced-graphene scaffold (rGS) by using a new and simple chemical approach. In this regard, we synthesize a hollow structure of graphene and then fabricate a three-dimensional scaffold of graphene with a superior surface area using electrophoretic process. We employ this scaffold as an interface layer between the electron transfer and absorber layers in perovskite solar cell. The characterization tests and photovoltaic results show that rGS improves the carrier transportation, yielding a 27% improvement in device performance as compared to conventional device. Finally,... 

Self-expandable stents are widely used to restore blood flow in a diseased artery segment by keeping the artery open after angioplasty. Despite the prevalent use of conventional crystalline metallic alloys, for example, nitinol, to construct self-expandable stents, new biomaterials such as bulk metallic glasses (BMGs) are being actively pursued to improve stent performance. Here, we conducted a series of analyses including finite element analysis and molecular dynamics simulations to investigate the feasibility of using a prototypical Zr-based BMG for self-expandable stent applications. We model stent crimping of several designs for different percutaneous applications. Our results indicate... 

The improvement of the quality of the hole transporting layer (HTL) plays a key role in the fabrication of highly efficient and stable perovskite solar cells (PSCs). Here, we used rubrene as a surface treatment agent on top of a spiro HTL. We found that rubrene can cover the pinholes of the spiro layer and provide an excellent contact layer for planar PSCs. Based on this modification, mobile gold ions from the metal electrode are prevented from diffusing through the HTL hindering the degradation of PSCs. The optimized device shows a maximum power conversion efficiency (PCE) of 19.87% and a 79% fill factor (FF), which are higher than the 17.98% PCE and 72% FF of the reference device. In... 

The demonstration of high entropy alloys (HEAs), or more generally multi-principal-element alloys (MPEAs), which display a greater resistance to softening at elevated temperatures and embrittlement at cryogenic temperatures, has offered an accessible alternative alloying process for materials scientists and engineers. Although solidification is a fundamental process in synthesis of alloys which strongly affects their microstructure and properties, a firm understanding of this process in HEAs is scarce. Here, using molecular dynamics (MD) simulations, we study the rapid solidification of the multi-principal-element CoFeNiPd alloy as a prototypical single-phase HEA. Our simulations reveal an... 

Production optimization is defined as the process of maximizing oil production over the long term while minimizing total production costs. The overall goal is to achieve the optimum profitability from the well or field. In this process, the reservoir system can be considered as a multiple input–output system. In this complex system injection and production wells are known as inputs and outputs. The output of the system is often affected by various parameters consisting reservoir conditions, petrophysics, and PVT data. The optimization of the injector rates and number and installation of submersible pumps are the main issues which have been studied in this paper. Determining the factor with... 

Solidification cracking is one the most common types of cracking in the weld of the aluminum alloys. Although some numerical models have been developed for investigation of the solidification cracking, the effect of the grain misorientation on the solidification cracking susceptibility (SCS) of a weld has rarely been considered. This work studies the effect of the angle between the primary arms of the dendrites on the SCS. Hence, a solidification cracking model was developed given the grain misorientation in the convergence condition. The model was investigated for Al-Cu alloys. When the grain boundary energy was considered in the model, there was an increase in the SCS for misorientation... 

FAPbI3 perovskites are excellent candidates for fabrication of perovskite solar cells (PSCs) with high efficiency and stability. However, these perovskites exhibit phase instability problem at room temperature. In this work, to address this challenge we use methylammonium chloride (MACl) as an additive and employed a layer-by-layer thermal evaporation technique to fabricate high-quality perovskite films on a large scale of 25 cm2. The optimized perovskite films show high crystallinity with large grains in the μm-range and reveals phase stability due to the presence of MACl after the annealing process. Finally, we achieved PSCs with 17.7% and 15.9% for active areas of 0.1 cm2 and 0.8 cm2,... 

Herein, a new dopant-free organic material, PV2000, as a stable hole transporting layer (HTL) for the fabrication of stable and efficient perovskite solar cells (PSCs) is introduced. For this purpose, planar PSCs using a triple-A cation perovskite composition are fabricated and the commonly used 2,2′,7,7′-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9′-spirobifluorene (spiro-OMeTAD) HTL is replaced by dopant-free PV2000 polymer. The characterization results disclose that the PV2000 has a great thermal stability, good hole mobility, and suitable band alignment that matches well with the valence band of triple-A cation perovskite. After proper optimization of PV2000 film thickness, a planar PSC... 

Fabrication of organohalide perovskite materials on the top of ZnO nanoparticles (NPs) has some beneficial advantages such as room temperature processing; however, the perovskite is not stable on ZnO NPs layer during the annealing process. In fact, there are only a few reports about the fabrication of perovskite solar cells on ZnO NPs layer. Herein, the decomposition mechanism of CH3NH3PbI3 perovskite materials on ZnO is reported, and it is found that the perovskite film on the top of the ZnO layer is converted into PbI2 during the annealing process due to the existence of hydroxide groups on the surface of the ZnO NPs. Depending on the annealing temperature, the reaction rate and the... 

The atomic structure of metallic glasses (MGs) plays an important role in their physical and mechanical properties. Numerous molecular dynamics (MD) simulations have been performed to reveal the structure of MGs at the atomic scale. However, the cooling rates utilized in most of the MD simulations (usually on the order of 109-1012 K/s) are too high to allow the structure to relax into the actual structures. In this study, we performed long-term pressurized sub-Tg annealing for up to 1 μs using MD simulation to systematically study the structure evolution of Cu50Zr50 MG. We find that from relaxation to rejuvenation, structural excitation of MGs and transition during sub-Tg annealing depend on... 

In this work, a novel and facile synthesis process to fabricate single crystalline organometal halide perovskite nanowires has been successfully developed. Nanowires were grown in a high density ordered array from metal nanoclusters inside anodic aluminum oxide templates using a non-catalytic chemical vapor deposition method. Specifically, perovskite NWs were grown as a result of the reaction between methylammonium iodide (MAI) and the Pb/Sn (Pb or Sn) metal in anodic aluminum oxide templates under optimal conditions. The characterization results show that there is a reaction zone at the interface between the perovskite material and metal, at the bottom of the anodic aluminum oxide... 

Previous studies have shown that a small variation in the chemical composition of metallic glasses (MGs) can drastically alter their strength and ductility. However, the underlying structural origin and atomistic mechanisms remain unclear. Using large-scale molecular dynamics simulations, we studied the effect of chemical composition and affinity on the microstructure and deformation behaviour of Zr50Ni50 − xAlx MG by varying the value of x in the range of 5 ≤ x ≤ 25 (at.%). We show that an increase in x is able to strengthen and embrittle the material. In particular, a ductile (homogeneous deformation) to brittle (shear banding) transition occurs at x ~ 15. To reveal the structural origin,... 

PbS quantum dots (QDs) have been extensively studied for photovoltaic applications, thanks to their facile and low-cost fabrication processing and interesting physical properties such as size dependent and tunable band gap. However, the performance of PbS QD-based solar cells is highly sensitive to the humidity level in the ambient air, which is a serious obstacle toward its practical applications. Although it has been previously revealed that oxygen doping of the hole transporting layer can mitigate the cause of this issue, the suggested methods to recover the device performance are time-consuming and relatively costly. Here, we report a low-power oxygen plasma treatment as a rapid and... 

Perovskite materials with ABX3 structure (A: organic, B: metal, and X: halides) have attracted tremendous attention due to their outstanding optoelectronic properties. Herein, a novel approach is developed using chemical vapor deposition (CVD), i.e., metal alloying of halide-perovskite domain via ion-transfer (MAHDI) for the growth of high-quality perovskite films, grown directly from a metal precursor. This technique easily enables us to replace the toxic Pb metal (B site) with other metals using alloying approach. Using the proposed approach, we fabricated stable and efficient Pb–In perovskite solar cells (PSCs) with a maximum power conversion efficiency (PCE) of 21.2%, which is more...