scholarly journals A theoretical study on the influence of non-metal (B, C, N, O, F) doping on the electronic and optical properties of graphitic carbon nitride (g-C3N4)

2020 ◽  
Vol 9 (3) ◽  
pp. 69-74
Author(s):  
Ha Nguyen Thi Thu ◽  
Ha Nguyen Ngoc
Keyword(s):  
Optical Properties ◽  
Quantum Chemical ◽  
Carbon Nitride ◽  
Theoretical Study ◽  
Tight Binding ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Lewis Acidity ◽  
Electronic And Optical Properties ◽  
Metal Atoms

A robust and accurate tight-binding quantum chemical method (GFN2-xTB) was performed to study the electronic and optical properties of graphitic carbon nitride (g-C3N4) and g-C3N4 modified with non-metal atom (B, C, N, O, F). The vertical ionization potential, electron affinity and global electrophilicity indexes were calculated and analyzed. The obtained results show that the doping of B, C, N, O or F atom onto the surface g-C3N4 is favorable in terms of formation energy. The introduction of non-metal atoms raises the Lewis acidity of g-C3N4. The calculated UV-VIS spectra show that the doping of non-metal atoms increases the absorption intensity of visible light compared to the pure g-C3N4.

Structural, electronic and optical properties of a hybrid triazine-based graphitic carbon nitride and graphene nanocomposite

2015 ◽  
Vol 17 (36) ◽  
pp. 23613-23618 ◽  
Author(s):  
Jie Cui ◽  
Shuhua Liang ◽  
Xianhui Wang ◽  
Jian-Min Zhang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Interfacial Effect ◽  
Electronic And Optical Properties ◽  
Graphene Nanocomposite ◽  
First Principles Method

The interfacial effect on the structural, electronic and optical properties of a hybrid triazine-based graphitic carbon nitride and graphene nanocomposite is calculated using the first-principles method.

scholarly journals A theoretical study on the adsorption of dichlorodiphenyltrichloroethane (DDT) on graphitic carbon nitride (g-C3N4) and g-C3N4 modified with cluster Ni2

2021 ◽  
Vol 10 (3) ◽  
pp. 58-64
Author(s):  
Be Pham Thi ◽  
Ha Nguyen Thi Thu ◽  
Ha Nguyen Ngoc
Keyword(s):  
Carbon Nitride ◽  
Adsorption Process ◽  
Theoretical Study ◽  
Tight Binding ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Bond Orders ◽  
Adsorption Ability ◽  
Enhanced Adsorption ◽  
Nickel Cluster

A robust and accurate tight-binding quantum chemical method was performed to study adsorption process of dichlorodiphenyltrichloroethane (DDT) on graphitic carbon nitride (g-C3N4) and  g-C3N4 modified with nickel cluster (Ni2). The adsorption energy, charges on atoms, bond orders have been calculated and analysed. The obtained results indicate that the adsorption of DDT on the pristine g-C3N4 is physical of nature. Ni2 cluster can be easily doped on g-C3N4 due to the formation of chemical bonds. The Ni2-g-C3N4 system exhibits enhanced adsorption ability for DDT.

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

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7779-7789 ◽  
Author(s):  
Asmat Ullah Khan ◽  
Rasheed Ahmad Khera ◽  
Naveed Anjum ◽  
Rao Aqil Shehzad ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Dft Study ◽  
Nlo Properties ◽  
Non Linear ◽  
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).

Band gap-tunable potassium doped graphitic carbon nitride with enhanced mineralization ability

2015 ◽  
Vol 44 (3) ◽  
pp. 1084-1092 ◽  
Author(s):  
Shaozheng Hu ◽  
Fayun Li ◽  
Zhiping Fan ◽  
Fei Wang ◽  
Yanfeng Zhao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Photocatalytic Degradation ◽  
Crystal Lattice ◽  
Band Gap ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Structural And Optical Properties

Potassium doped into the g-C3N4 crystal lattice can tune the positions of the CB and VB potentials, influence the structural and optical properties and thus improve the photocatalytic degradation and mineralization ability.

scholarly journals Stabilization of Single Metal Atoms on Graphitic Carbon Nitride

2017 ◽  
Vol 27 (8) ◽  
pp. 1605785 ◽  
Author(s):  
Zupeng Chen ◽  
Sharon Mitchell ◽  
Evgeniya Vorobyeva ◽  
Rowan K. Leary ◽  
Roland Hauert ◽  
...  
Keyword(s):  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Metal Atoms

Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets

2014 ◽  
Vol 2 (37) ◽  
pp. 7943-7951 ◽  
Author(s):  
Dibyajyoti Ghosh ◽  
Ganga Periyasamy ◽  
Bradraj Pandey ◽  
Swapan K. Pati
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Computational Studies ◽  
Memory Devices

Transition metal embedded g-C3N4 sheets demonstrate promising multi usage in various fields such as memory devices, photocatalysis.

Graphitic carbon nitride nanosheets with tunable optical properties and their superoxide dismutase mimetic ability

RSC Advances ◽  
2016 ◽  
Vol 6 (95) ◽  
pp. 92839-92844 ◽  
Author(s):  
Xiangling Ren ◽  
Xianwei Meng ◽  
Jun Ren ◽  
Fangqiong Tang
Keyword(s):  
Superoxide Dismutase ◽  
Optical Properties ◽  
Carbon Nitride ◽  
Solid Phase ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Phase Method ◽  
Solid Phase Method ◽  
Tunable Optical Properties ◽  
Carbon Nitride Nanosheets

Graphitic carbon nitride nanosheets with tunable optical properties are synthesized through a solid-phase method and possess intrinsic superoxide dismutase-like activity.

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