318 citations · 1.2k across the 13 of their papers we have counts for
13 papers
Doping and Defect-Induced Germanene: A Superior Media for Sensing H2S, SO2, and CO2 gas molecules
Md Monirojjaman Monshi, Sadegh Mehdi Aghaei, Irene Calizo
First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, a…
Band Gap Opening and Optical Absorption Enhancement in Graphene using ZnO Nanoclusters
Md Monirojjaman Monshi, Sadegh Mehdi Aghaei, Irene Calizo
Electronic, optical and transport properties of the graphene/ZnO heterostructure have been explored using first-principles density functional theory. The results show that Zn12O12…
Adsorption and Dissociation of Toxic Gas Molecules on Graphene-like BC3: A Search for Highly Sensitive Molecular Sensors and Catalysts
S. M. Aghaei, M. M. Monshi, I. Torres +1
The adsorption behavior of toxic gas molecules (NO, CO, NO2, and NH3) on graphene-like BC3 are investigated using first-principle density functional theory (DFT). The most stable a…
Efficient and Reversible CO2 Capture by Lithium-functionalized Germanene Monolayer
S. M. Aghaei, M. M. Monshi, I. Torres +1
First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discover…
Robust Ferromagnetism in Silicene Nanoflakes through Patterned Hydrogenation
Sadegh Mehdi Aghaei, Ingrid Torres, Irene Calizo
Considerably different properties emerge in nanomaterials as a result of quantum confinement and edge effects. In this study, the electronic and magnetic properties of quasi zero d…
Highly Sensitive Gas Sensors Based on Silicene Nanoribbons
S. M. Aghaei, M. M. Monshi, I. Calizo
Inspired by the recent successes in the development of two-dimensional based gas sensors capable of single gas molecule detection, we investigate the adsorption of gas molecules su…