4 papers
Structural, electronic, and optical properties of 2D -graphdiyne from first-principles
Ashkan Shekaari, Mahmoud Jafari, Sana Afshar +1
The structural, electronic, and optical properties of monolayer -graphdiyne (-GDY) are systematically investigated using density-functional theory within the plane-wave pseud…
Electronic structure of SLSiN under charge density modulation
Ashkan Shekaari
First-principles density-functional theory calculations were carried out to assess how incremental unit-cell charging alters the electronic behavior of SLSiN (single-layer SiN$…
Electronic structure of molybdenene from first principles
Ashkan Shekaari, Mahmoud Jafari
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within…
Interaction between U-shaped amyloid beta fibril and semiconducting silicon nitride monolayer
Ashkan Shekaari, Mahmoud Jafari
Motivated by some recent works showing the ability of semiconducting monolayers to disintegrate the structures of biological fibrils, we have applied molecular dynamics (MD) simula…