Sharif Digital Repository

In the past few years, organic–inorganic metal halide ABX3 perovskites (A = Rb, Cs, methylammonium, formamidinium (FA); B = Pb, Sn; X = Cl, Br, I) have rapidly emerged as promising materials for photovoltaic applications. Tuning the film morphology by various deposition techniques and additives is crucial to achieve solar cells with high performance and long-term stability. In this work, carbon nanoparticles (CNPs) containing functional groups are added to the perovskite precursor solution for fabrication of fluorine-doped tin oxide/TiO2/perovskite/spiro-OMeTAD/gold devices. With the addition of CNPs, the perovskite films are thermally more stable, contain larger grains, and become more... 

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... 

Nickel oxide (NiOx) is a promising hole transport material in inverted organic-inorganic metal halide perovskite solar cells. However, its low intrinsic conductivity hinders its further improvement in device performance. Here, we employ a trimercapto-s-triazine trisodium salt (TTTS) as a chelating agent of Ni2+ in the NiOx layer to improve its conductivity. Due to the electron-deficient triazine ring, the TTTS complexes with Ni2+ in NiOx via a strong Ni2+-N coordination bond and increases the ratio of Ni3+:Ni2+. The increased Ni3+ concentration adjusts the band structure of NiOx, thus enhancing hole density and mobility, eventually improving the intrinsic conductivity of NiOx. As a result,... 

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... 

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... 

Metal halide perovskite nanoparticles have recently attracted immense interest for photodetectors due to their outstanding optical and electronic properties such as high carrier diffusion length, tunable band gap (light absorption range), and high photoluminescence (PL) efficiency. Although significant progress has been achieved in the development of perovskites, their stability is yet to be addressed. To improve the stability and quantum efficiency of FAPbI3 perovskite nanocrystals, we present a room temperature protocol to fabricate fully passivated and stable FAPbI3 nanocrystals via 2D growth in the presence of amine ligands and an excess amount of the organic cations. The crystallization... 

The 2,6-bis(diphenylphosphino)pyridine/palladium catalytic system successfully catalyzes the Heck coupling reaction of less reactive aryl chlorides as well as aryl bromides with styrene to give the corresponding olefins in reasonable yields. TBAB (tetrabutylammoniumbromide) as an additive was found to be essential for these reactions. The results of Heck reaction exhibited a high selectivity (>99/1) favoring the trans product  

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...