Now showing items 1-6 of 6
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 ...
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, ...
Nanoribbons: From fundamentals to state-of-the-art applications
(American Institute of Physics Publishing, 2016-12)
Atomically thin nanoribbons (NRs) have been at the forefront of materials science and nanoelectronics in recent years. State-of-the-art research on nanoscale materials has revealed that electronic, magnetic, phononic, and ...
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. ...
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide
(American Institute of Physics Publishing, 2015-09)
In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by ...