DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

Khan, Asmat Ullah; Khera, Rasheed Ahmad; Anjum, Naveed; Shehzad, Rao Aqil; Iqbal, Saleem; Ayub, Khurshid; Iqbal, Javed

doi:10.1039/d0ra08608h

Cited by 48 publications

(11 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As plotted in Figure 4D, the g-C 3 N 4 with more triangular holes exhibited an increased dipole moment along the e 1 direction, wherein the nanoholes were aligned in the same e 1 direction. The dipole moment magnitude along the e 1 direction gradually increased from 2.10 × 10 −4 D (no hole) to 3.53, 5.47, and 7.46 D in accordance with the number of nanoholes of 1, 3, and 6 in the g-C 3 N 4 , 52 which is in stark contrast to the graphene without triangular nanoholes. The benzene unit-based graphene exhibited an almost zero dipole moment along the e 1 direction and the dipole moment magnitude was irrelevant to the benzene unit numbers (Figure S17, Supporting Information).…”

Section: Resultsmentioning

confidence: 88%

Laser-Shock-DrivenIn SituEvolution of Atomic Defect and Piezoelectricity in Graphitic Carbon Nitride for the Ionization in Mass Spectrometry

et al. 2022

View full text Add to dashboard Cite

Nanostructures�coupled with mass spectrometry� have been intensively investigated to improve the detection sensitivity and reproducibility of small biomolecules in laser desorption/ionization mass spectrometry (LDI-MS). However, the impact of laser-induced shock wave on the ionization of the nanostructures has rarely been reported. Herein, we systematically elucidate the laser shock wave effect on the ionization in terms of the in situ development of atomic defects and piezoelectricity in two-dimensional graphitic carbon nitride nanosheets (g-C 3 N 4 NS) by short laser pulses. The mass analysis results of immunosuppressive drugs verify the enhanced LDI-MS performance, structurally originating from anisotropic lattice distortions in g-C 3 N 4 NS, i.e., in-plane extension (contraction) and out-ofplane contraction (extension) that modulate the charge carrier motion. Along with the experimental investigations, density functional theory calculations on Mulliken charges and dipole moments demonstrate the contribution of defect and piezoelectricity to the ionization. The results of this study provide a mechanistic understanding of the underlying ionization processes, which is crucial for revealing the full potential of laser shock waves in LDI-MS.

show abstract

Section: Resultsmentioning

confidence: 88%

Laser-Shock-DrivenIn SituEvolution of Atomic Defect and Piezoelectricity in Graphitic Carbon Nitride for the Ionization in Mass Spectrometry

et al. 2022

View full text Add to dashboard Cite

show abstract

“…Band gap ( E g ) has been determined by following eqn (5) . 38 E g = E LUMO − E HOMO Here, E LUMO and E HOMO are LUMO and HOMO energies.…”

Section: Resultsmentioning

confidence: 99%

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…exclusion of any imaginary frequencies was assured. The B3LYP is the most reliable functional found in the study of super alkali and super halogen doped compounds [39,40]. Moreover, the density of states (DOS), natural bond orbital (NBO) charges, HOMO-LUMO band gap was estimated at the same computational levels.…”

Section: Computational Methodologymentioning

confidence: 99%

Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene

et al. 2022

Self Cite

View full text Add to dashboard Cite

The present investigation highlights the 2-dimentional design of several interesting super alkali doped borophene derivatives for efficient nonlinear optical (NLO). Borophene (B 36 ) and super alkali units (Li 3 O) whose combining effects and resulting NLO responses have been evaluated by orienting super-alkali clusters at various sites such as a hub, rim, and bridged around the B 36 molecule. The charge analysis is characterized by frontier and natural bond orbital analysis, narrowed HOMO-LUMO band gap, better intramolecular charge transfers. Molecular electrostatic potential surfaces demonstrate enhanced optoelectronic features of these complexes that are viable owing to Li 3 O adsorption. Singly doped and doubly doped complexes have been considered and their NLO properties have been calculated. Band gap energy reduces about three times when doped with two Li 3 O. A considerably high figure of merit, first hyperpolarizability ( o ) values up to five digits 10611 a. u. for complex A proved that these systems can be utilized as promising candidates in various NLO applications.

show abstract

DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

Abstract: DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN).

Cited by 48 publications

References 49 publications

Laser-Shock-DrivenIn SituEvolution of Atomic Defect and Piezoelectricity in Graphitic Carbon Nitride for the Ionization in Mass Spectrometry

Laser-Shock-DrivenIn SituEvolution of Atomic Defect and Piezoelectricity in Graphitic Carbon Nitride for the Ionization in Mass Spectrometry

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene

Contact Info

Product

Resources

About