A theoretical perspective on strategies for modeling high performance nonlinear optical materials
Nonlinear optical (NLO) materials have spanned a large area of science and technology
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study
Nanostructured gas sensors find diverse applications in environmental and agricultural
monitoring. Herein, adsorption of phosgene (COCl2) on pure and copper-decorated …
monitoring. Herein, adsorption of phosgene (COCl2) on pure and copper-decorated …
Investigations of electronic and nonlinear optical properties of single alkali metal adsorbed graphene, graphyne and graphdiyne systems by first-principles …
X Li, S Li - Journal of Materials Chemistry C, 2019 - pubs.rsc.org
Novel two-dimensional (2D) materials with promising and tunable nonlinear optical (NLO)
properties are desirable for the development of optoelectronic nanodevices. Here, the …
properties are desirable for the development of optoelectronic nanodevices. Here, the …
DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties
Herein a detailed comparative study on the transition metal doped calix-4-pyrrole was
carried out to determine the optical, electronic, and non-linear optical (NLO) properties, as …
carried out to determine the optical, electronic, and non-linear optical (NLO) properties, as …
Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials
Gas sensing materials have been widely explored recently owing to their versatile
environmental and agriculture monitoring applications. The present study advocates the …
environmental and agriculture monitoring applications. The present study advocates the …
Superalkali-based alkalides Li3O@[12-crown-4] M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study
Exploring new nonlinear optical materials with excess electron character is extremely
important for promoting the application of excess electron compounds in nonlinear optics …
important for promoting the application of excess electron compounds in nonlinear optics …
Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4)
In this study, pure and superhalogen doped gC 3 N 4 clusters are computed with the CAM-
B3LYP method of DFT to investigate the electronic and optical properties. Single Al 7@ gC 3 …
B3LYP method of DFT to investigate the electronic and optical properties. Single Al 7@ gC 3 …
Nonlinear optical and electronic properties of Cr-, Ni-, and Ti-substituted C20 fullerenes: a quantum-chemical study
AS Rad, K Ayub - Materials Research Bulletin, 2018 - Elsevier
Density functional theory calculations have been performed for structures, electronic and
non-linear optical properties of C 20 fullerene and transition metals (chromium, nickel, and …
non-linear optical properties of C 20 fullerene and transition metals (chromium, nickel, and …
DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties
DFT calculations are carried out to investigate nonlinear optical (NLO) properties of
superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN). It is noted …
superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN). It is noted …
Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response
Three series of compounds Li2F@ B12P12, Li3O@ B12P12 and Li4N@ B12P12 are
theoretically designed and investigated for their nonlinear optical response using density …
theoretically designed and investigated for their nonlinear optical response using density …