182 citations · 774 across the 81 of their papers we have counts for
6 papers · 1 filter
Foray into the topology of poly-bi-[8]-annulenylene
Varadharajan Muruganandam, Manas Sajjan, Sabre Kais
Analyzing phase transitions using the inherent geometrical attributes of a system has garnered enormous interest over the past few decades. The usual candidate often used for inves…
Introducing Open boundary conditions in modeling nonperiodic materials and interfaces: the impact of the periodic assumption
James Charles, Sabre Kais, Tillmann Kubis
Simulations are essential to accelerate the discovery of new materials and to gain full understanding of known ones. Although hard to realize experimentally, periodic boundary cond…
Reduced work function of graphene by metal adatoms
Merid Legesse, Fedwa El Mellouhi, El Tayeb Bentria +4
In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the red…
Hydrogen Bonding: A Mechanism for Tuning Electronic and Optical Properties of Hybrid Organic-Inorganic Frameworks
Fedwa El-Mellouhi, El Tayeb Bentria, Asma Marzouk +3
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several example…
Enhancing Intrinsic Stability of Hybrid Perovskite Solar Cell by Strong, yet Balanced, Electronic Coupling
Fedwa El-Mellouhi, El Tayeb Bentria, Sergey N Rashkeev +2
In the past few years, the meteoric development of hybrid organic--inorganic perovskite solar cells (PSC) astonished the community. The efficiency has already reached the level nee…
Domain Walls Conductivity in Hybrid Organometallic Perovskites: The Key of CH3NH3PbI3 Solar Cell High Performance
Sergey N. Rashkeev, Fedwa El-Mellouhi, Sabre Kais +1
The past several years has witnessed a surge of interest in organometallic trihalide perovskites, which are at the heart of the new generation of solid-state solar cells. Here, we…