Now showing items 1-6 of 6
Strain mapping in single-layer two-dimensional crystals via Raman activity
(American Physical Society, 2018-03)
By performing density functional theory-based ab initio calculations, Raman-active phonon modes of single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding ...
Tuning electronic and magnetic properties of monolayer α-RuCl3 by in-plane strain
(Royal Society of Chemistry, 2018)
By employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer α-RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antife ...
Hydrogen-induced structural transition in single layer ReS2
(IOP Publishing, 2017-09)
By performing density functional theory-based calculations, we investigate how structural, electronic and mechanical properties of single layer ReS2 can be tuned upon hydrogenation of its surfaces. It is found that a stable, ...
Atomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanism
Low-dimensional Poly 3-hexylthiophene-2,5-diyl (P3HT) structures that serve efficient exciton dissociation in organic solar cells, play a major role in increasing the charge collection, and hence, the efficiency of organic ...
Mg(OH)2-WS2 van der Waals heterobilayer: Electric field tunable band-gap crossover
(American Physical Society, 2016)
Magnesium hydroxide [Mg(OH)2] has a layered brucitelike structure in its bulk form and was recently isolated as a new member of two-dimensional monolayer materials. We investigated the electronic and optical properties of ...
Mechanical properties of monolayer GaS and GaSe crystals
(American Physical Society, 2016-12)
The mechanical properties of monolayer GaS and GaSe crystals are investigated in terms of their elastic constants: in-plane stiffness (C), Poisson ratio (ν), and ultimate strength (σU) by means of first-principles calculations. ...