Sharif Digital Repository

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX3 upon variations of the monovalent and bivalent cations A and B and the halide anion X. We found that the two key ingredients are the overlap between atomic orbitals of the bivalent cation and the halide anion, and the electronic charge on the metal center. In particular, lower gaps are associated with higher negative antibonding overlap of the states at the valence band maximum (VBM), and higher charge on the bivalent cation in the states at the conduction band minimum (CBM). Both VBM orbital... 

Effective masses are calculated for a large variety of perovskites of the form ABX3 differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We show that the effective masses are highly correlated with the energies of the valence-band maximum, conduction-band minimum, and band gap. Using the k·p theory for the bottom of the conduction band and a tight-binding model for the top of the valence band, this trend can be rationalized in terms of the orbital overlap between halide and metal (B cation). Most of the compounds studied in this work are good charge-carrier transporters, where the... 

Effective masses are calculated for a large variety of perovskites of the form ABX3 differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We show that the effective masses are highly correlated with the energies of the valence-band maximum, conduction-band minimum, and band gap. Using the k·p theory for the bottom of the conduction band and a tight-binding model for the top of the valence band, this trend can be rationalized in terms of the orbital overlap between halide and metal (B cation). Most of the compounds studied in this work are good charge-carrier transporters, where the... 

Graphene oxide flakes are considered as potential inhibitors for different pathogenic bacteria. However, the efficacy of inhibition changes for different types and strains of bacteria. In this work, we examine Pseudomonas aeruginosa and Staphylococcus aureus, two common hospital-acquired infections, which react quite differently to graphene oxide flakes. The minimum inhibitory tests yield two distinct outcomes: stopped proliferation for S. aureus versus almost no effect for P. aeruginosa. Integrating our experimental evidence with molecular dynamics simulations, we elucidate the molecular machinery involved, explaining the behavior we see in scanning electron microscopy images. According to... 

5-Ammonium valeric acid (AVA) is a frequently used additive in the preparation of lead halide perovskites. However, its microscopic role as passivating, cross-linking, or templating agent is far from clear. In this work, we provide density functional theory-based structural models for the Ruddlesden-Popper (RP) phases of AVA2(CH3NH3)n-1PbnI3n+1 for n = 1, 2, and 3 and validate with experimental data on polycrystalline samples for n = 1. The structural and electronic properties of the AVA-based RP phases are compared to the ones of other linker families. In contrast to aromatic and aliphatic spacers without additional functional groups, the RP phases of AVA are characterized by the formation... 

Two-dimensional MXenes are the newly emerging family of nanomaterials with competitive performance for nano-device development. Surface functional groups and abundant binding sites make these materials ideal candidates for sensor applications. Herein, we report the successful fabrication of a MXene-based nano-bio device for capturing, sensing, and filtering the Escherichia coli (E. coli) bacteria. Mannose carbohydrate, which binds strongly to E.coli's fimH protein via glucan multivalent interactions, is used as the bio-receptor element. MXene's structure was engineered to guarantee efficient E. coli capturing without mannose detachment. Electrochemical impedance spectroscopy (EIS) and cyclic... 

The influence of the diffraction limit on the field of view of three-dimensional integral imaging (InI) systems is estimated by calculating the resolution of the InI system along arbitrarily tilted directions. The deteriorating effects of diffraction on the resolution are quantified in this manner. Two different three-dimensional scenes are recorded by real/virtual and focused imaging modes. The recorded scenes are reconstructed at different tilted planes and the obtained results for the resolution and field of view of the system are verified. It is shown that the diffraction effects severely affect the resolution of InI in the real/virtual mode when the tilted angle of viewing is increased.... 

In the present work, the effect of graphene oxide (GO) nanosheets on the antibacterial activity of CuO nanowire arrays under visible light irradiation is shown. A combined thermal oxidation/electrophoretic deposition technique was employed to prepare three-dimensional networks of graphene oxide nanosheets hybridized with vertically aligned CuO nanowires. With the help of standard antibacterial assays and X-ray photoelectron spectroscopy, it is shown that the light-activated antibacterial response of the hybrid material against gram-negative Escherichia coli is significantly improved as the oxide functional groups of the GO nanosheets are reduced. In order to explore the physicochemical... 

ANSI RBAC is a standard for a consistent and uniform definition on Role Based Access Control features and their functional specifications ANSI (2004) [1]. We analyze both static and dynamic separation of duty constraints specifications in the ANSI RBAC standard and evaluate their reliabilities. We then suggest necessary improvements for making them completely reliable  

In this paper, a Polymer Electrolyte Membrane (PEM) fuel cell power system including burner, steam reformer, heat exchanger, and water heater has been considered. A PEM fuel cell system is designed to meet the electrical, domestic hot water, heating, and cooling loads of a residential building located in Tehran. Operating conditions of the system with consideration of the electricity cost has been studied. The cost includes social cost of the environmental pollutants (e.g. CO 2, CO and NO). The results show that the maximum energy needs of the building can be met by 12 fuel cell stacks with nominal capacity of 8.5 kW. Annual average electricity cost of thissystem is equal to 0.39 US$/kWh and... 

For the 4th IUPAP International Conference of Women in Physics, we report on activities in science and engineering in Iran, and conditions for women in physics, in the three years since the 3rd IUPAP International Conference of Women in Physics was held in 2008. Iran has made prominent advancements and astonishing progress in laser technology, biotechnology, nanotechnology, genetics, computer software and hardware, and robotics. Iranian scientists have been very productive in several experimental fields, such as pharmaceutical, organic, and polymer chemistry. Conditions for women in physics have improved greatly in recent years. A project to improve the environment for learning physics, and... 

The lead is a heavy metal with hazardous impacts on environment and human life. Lead-free perovskite solar cells have attracted much attention in recent years, due to eco-friendly characteristics. Meanwhile, Pb-containing cells showed the highest efficiencies among the various types of cells. Hence, designing novel Pb-free solar cells with comparable or better performance than the Pb-containing ones is highly required. In this work, a lead-free methyl-ammonium-germanium-iodide (MAGeI3)-based perovskite solar cell with ITO/TiO2/MAGeI3/Spiro-OMeTAD/Ag multilayer nanostructure has been proposed and its main characteristics including open-circuit voltage (VOC) and power conversion efficiency (η)... 

Core/shell structure of ZnO nanowires coated with a monolayer of TiO 2 is investigated using Density Functional Theory (DFT). The electronic states of the semiconductor is calculated and compared before and after coating of the TiO2 monolayer on a ZnO [101 0] surface. The effect of TiO2 coating induce surface states changes and shifts the conduction and valence band edges to higher energies. Our results, in qualitative agreement with the experimental work of Matt Law et al. (J. Phys. Chem. B, 110, 22652), show an increase in open circuit voltage and a decrease in short circuit current in ZnO/TiO2 core shell dye sensitized solar cells. Regarding the semiconductor density of states (DOS), TiO2... 

Due to the important role of commitment and trust in the relationship marketing, the factors which can directly result in a committed relationship along with the factors which can influence the commitment through influencing trust, according to the model of commitment and trust by (Morgan & Hunt, 1994) have been introduced and their level of importance has been investigated here. The article uses fuzzy cognitive maps (FCMs) in the proposed model to find the most important paths leading to relationship commitment. The FCM analyzes the responses of a group of 30 people including general practitioners in dentistry, managers of dental departments in some of the public clinics and hospitals who... 

Conventionally, a film of TiO2 particles of 300 nm size is employed in Dye-sensitized solar cells (DSCs) as the back reflector film to enhance the light harvesting. Perfect reflectance of silver in visible and near infrared motivates to investigate its potential as the material for the light back reflector film in DSCs. In this study, light back reflector films consisting of 300 nm-sized silver particles, as well as vacuum evaporated silver flat film, were fabricated and compared to 300 nm-sized rutile-type TiO2 particulate reflector film to study their optical aspects. Conventional TiO2 rutile-type particulate film demonstrates slightly lower performance... 

Monolithic dye-sensitized solar cells are conventionally fabricated using carbon composite layer as the counter electrode. In the current research, the brittle carbon composite layer is replaced with a metal foil, aiming to decrease the device series resistance and using less catalyst material in counter electrode. This metallic structure has also an advantage of mechanical strength and decreases the fabrication complexity. The counter electrode is prepared by electrodepositing Cr film followed by electrodepositing Pt nanoparticles on a metal foil. As the porous spacer layer, different composite layers of SiO2, TiO2, and Al2O3 are investigated and the best results are obtained for TiO2... 

Microbial fuel cells (MFCs) have been a potential green energy source for a long time but one of the problems is that either the technology must be used on a large scale or special equipment have been necessary to keep the fuel cells running such as syringe pumps. Paper-based microbial fuel cells do not need to have a syringe pump to run and can run entirely by themselves when placed in contact with the fluids that are necessary for it to run. Paper-based microbial fuel cells are also more compact than traditional MFCs since the device doesn't need any external equipment to run. The goal of this paper is to develop a microbial fuel cell that does not require a syringe pump to function. This... 

This paper proposes a novel decentralized control approach for islanded direct-current (DC) microgrids (MGs) based on model predictive control (MPC) to regulate the distributed generation unit (DGU) output voltages, i.e. the voltages of the point of common coupling (PCC). A local controller is designed for each DGU, in the presence of uncertainties, disturbances, and unmodeled dynamics. First, a discrete-time state-space model of an MG is derived. Afterward, an MPC algorithm is designed to perform the PCC voltage control. The proposed MPC scheme ensures that the PCC voltages remain within an acceptable range. Several simulation studies have been conducted to illustrate the effectiveness of... 

Sophisticated surgeons are widely indicating the use of surgical robots in order to reject human error, increase precision, and speed. Among well-known robotic mechanisms, parallel robots are broadly more investigated regarding their special characters as higher acceleration, speed, and accuracy, and less weight. Specific surgical procedures confine, and restrict their workspace, while controlling and validating the robots are complicated regarding to their complex dynamic. To this end, in this paper, a 6-DOF robot, with rotary manipulators, is designed and controlled. Addressing nonlinearity of parallel robots, an innovative methodology is formulated to robustly penalize the error of...