Bayesian optimization-based design of defect gamma-graphyne nanoribbons with high thermoelectric conversion efficiency
Sign Up to like & getrecommendations! Published in 2021 at "Carbon"
DOI: 10.1016/j.carbon.2021.01.126
Abstract: Abstract In this paper, we perform a systematical investigation on searching for defect γ -graphyne nanoribbons ( γ -GYNRs) with optimal thermoelectric performance by utilizing nonequilibrium Green’s function combined with Bayesian optimization. The calculations show… read more here.
Keywords: optimization; thermoelectric conversion; graphyne nanoribbons; bayesian optimization ... See more keywords
Theoretical investigation on electronic properties and carrier mobilities of BN-substituted graphyne nanoribbons
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.06.017
Abstract: Abstract This paper presents the self-consistent field crystal orbital studies of the BN-substituted graphyne nanoribbons (NRs) based on density functional theory. Two kinds of the substitution are considered: one is that the six-membered rings in… read more here.
Keywords: graphyne nrs; substituted graphyne; graphyne nanoribbons; band gaps ... See more keywords
The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment
Sign Up to like & getrecommendations! Published in 2018 at "Nanomaterials"
DOI: 10.3390/nano8020092
Abstract: Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (α, β)-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our investigation shows that the armchair-edged… read more here.
Keywords: gap; band gap; graphyne nanoribbons; edged gynrs ... See more keywords