Now showing items 1-6 of 6
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 ...
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. ...
Raman fingerprint of stacking order in HfS2-Ca(OH)(2) heterobilayer
(American Physical Society, 2019-05)
Using density functional theory-based first-principles calculations, we investigate the stacking order dependence of the electronic and vibrational properties of HfS2-Ca(OH)(2) heterobilayer structures. It is shown that ...
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 ...
Two-dimensional covalent crystals by chemical conversion of thin van der Waals materials
(American Chemical Society, 2019-09)
Most of the studied two-dimensional (2D) materials have been obtained by exfoliation of van der Waals crystals. Recently, there has been growing interest in fabricating synthetic 2D crystals which have no layered bulk ...