4.2 Article

Modeling of the electronic, optoelectronics, photonic and thermodynamics properties of 1,4-bis(3-carboxyl-3-oxo-prop-1-enyl) benzene molecule

Journal

JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
Volume 13, Issue 11, Pages 2039-2048

Publisher

SPRINGER
DOI: 10.1007/s13738-016-0921-z

Keywords

Hyperpolarizability; Optoelectronics; Electric susceptibility; Refractive index; Photonic; Thermodynamics properties

Ask authors/readers for more resources

The modeling of the molecule 1,4-bis(3-carboxyl-3-oxo-prop-1-enyl) benzene has been carried out to study the electronic, optoelectronics, photonic and thermodynamics properties using Hartree-Fock, density functional theory (B3LYP) and MP2 (Moller-Plesset perturbation theory second-order) with the 6-31G and 6-31+G** basis sets. The dipole moment (A mu), polarizability (aOE (c)alpha >), first hyperpolarizability (beta (mol)), dielectric constant (epsilon), electric susceptibility (chi), refractive index (eta) and thermodynamics properties of this molecule have been calculated using the same level of theory. The small values of epsilon, and LUMO-HOMO energy gap, and the high values of chi, eta, MR, aOE (c)alpha > and (beta (mol)) show that the molecule has very good electronic, optoelectronic and photonic applications. The results of this study show that this molecule is an interesting pi-conjugated molecule whose electronic structure and properties can be regulated over a wide range by variation in backbone structure, by side group substitution, and through intramolecular hydrogen bonding.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.2
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

Article Polymer Science

DFT investigation of Percyanation effect of coronene molecule: Comparative study with their Perhalogenated counterparts

Marius Ousmanou Bouba, Fridolin Tchangnwa Nya, Alhadji Malloum, Jeanet Conradie, Jean Marie Ndjaka

Summary: This study investigated the structures, electronic properties, and mobilities of perfluorinated, perchlorinated, and percyanated coronene molecules using density functional theory and Time Dependent DFT. The results suggest that percyanation significantly improves the optoelectronic properties of coronene, making it a promising candidate for air-stable organic materials in electronics.

POLYMER BULLETIN (2022)

Article Energy & Fuels

Towards high tin-based halide organic-inorganic perovskite photovoltaic cells efficiency improvement: SCAPS 1D modeling

Guy Maurel Dzifack Kenfack, Fridolin Tchangnwa Nya, Amel Laref

Summary: This study investigates the effects of various material physics elements on the output characteristics of a lead-free perovskite solar device in order to improve its performance. Through calculations and modeling, the study identifies the parameters that significantly affect the characteristics of the cell. Promising PV performances are obtained by considering factors such as doping concentration, thicknesses, and temperature.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2022)

Article Biochemical Research Methods

Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet

Crevain Souop Tala Foadin, Fridolin Tchangnwa Nya, Alhadji Malloum, Jeanet Conradie

Summary: The absorption capacity, optoelectronic, and non-linear optical properties of graphene oxide nanosheet (GON) and its doped derivatives with aluminum (-Al) atoms were studied using density functional theory (DFT). The research proposed various molecular design schemes based on push-pull models of GON to enhance NLO properties and decrease the band gap value.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2022)

Article Materials Science, Multidisciplinary

Hartree-Fock and DFT studies of the optoelectronic, thermodynamic, structural and nonlinear optical properties of photochromic polymers containing styrylquinoline fragments

P. Noudem, D. Fouejio, C. D. D. Mveme, S. S. Zekeng, F. Tchangnwa Nya, G. W. Ejuh

Summary: This study investigates the properties of two styrylquinoline monomers using HF and DFT methods. The results show that they have good optoelectronic properties, thermodynamic stability, and nonlinear optical properties. These materials can be applied in solar cells and optical communication.

MATERIALS CHEMISTRY AND PHYSICS (2022)

Article Energy & Fuels

Improving the absorption spectrum and performance of CIGS solar cells by optimizing the stepped band gap profile of the multilayer absorber

Francis Tchomb Mabvuer, Fridolin Tchangnwa Nya, Guy Maurel Dzifack Kenfack

Summary: This paper investigates the use of a stepped band gap profile to improve the performance of thin films CIGS-based solar cells, and finds it to be a promising approach for engineering high-efficiency solar cells.

SOLAR ENERGY (2022)

Article Chemistry, Multidisciplinary

The carriers doping effect on electronic and optical behaviors of newly layered Sr1-xHfxFBiS2 alloying materials for light-modulator devices

R. Al-Amer, W. Khan, A. Laref, H. R. AlQahtani, G. Murtaza, Q. Mahmood, Fridolin Tchangnwa Nya, Shahariar Chowdhury, Mohammed El Amine Monir, Eman A. Alghamdi, H. M. Huang, Y. C. Xiong, J. T. Yang

Summary: In this study, the effects of compositional doping of Hf on the physical characteristics of the SrFBiS2 compound were investigated. It was found that Hf doping leads to a metallic character and the emergence of a viable superconducting state. The band structures and Fermi surface topologies vary significantly with the concentration of Hf, and optical anisotropy decreases with Hf doping.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2023)

Article Polymer Science

Comparative study of electronic, optoelectronic, optical, and thermodynamic properties of two ovalene molecules and their derivatives functionalized with potassium and chlorine atoms

Emmanuella Claudia Yibain Khokho, Fridolin Tchangnwa Nya, Alhadji Malloum, Jeanet Conradie

Summary: In this study, the electronic, optoelectronic, optical, and thermodynamic properties of the parent molecules and their derivatives formed by functionalization with chlorine and potassium atoms were investigated. The results showed that the molecules functionalized with potassium atoms had small gap energy values, making them suitable for applications in electronics. These molecules also exhibited non-centrosymmetric architecture and high performance in nonlinear optics. Therefore, the functionalized potassium molecules have potential applications in optoelectronics and photonics.

POLYMER BULLETIN (2023)

Article Biochemistry & Molecular Biology

Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics

Guy Maurel Dzifack Kenfack, Fridolin Tchangnwa Nya, Marius Ousmanou Bouba, Alhadji Malloum, Jeanet Conradie

Summary: The optoelectrical, electronic, and thermodynamic properties of {6}cycloparaphenylene ({6}CPP) and its derivative, N,N-dimethyl-diaza{6}cycloparaphenylene (DMDA{6}CPP), were investigated in this study. The results showed that DMDA{6}CPP exhibited good characteristics as an absorber material in organic solar cell devices, with a light-harvesting efficiency of 25%. It also demonstrated good hole transport abilities and excellent linear and nonlinear optical properties, positioning it as a perfect candidate for NLO applications and optoelectronics.

JOURNAL OF MOLECULAR MODELING (2023)

Article Materials Science, Multidisciplinary

Novel Perovskite solar cell: Incorporating CNTs and Cu2O as charge carriers transport materials for performance enhancement - Opto-electrical modelling

Guy Maurel Dzifack Kenfack, Fridolin Tchangnwa Nya, Amel Laref

Summary: This study proposes a novel lead-free perovskite solar cell (PSC) design incorporating carbon nanotubes (CNTs) and cuprous oxide (Cu2O) to address the current challenges of cost-effectiveness, eco-friendliness, long-term stability, and efficiency. Numerical simulations were conducted using SCAPS software to evaluate current-voltage and quantum efficiency characteristics, as well as light trapping mechanisms. The proposed architecture achieved promising results with a Voc of 1.00 V, jsc of 34.65 mA/cm2, FF of 72.80%, and PCE of 25.31%.

MATERIALS LETTERS (2023)

Article Physics, Condensed Matter

First-principles assessments of the electronic, and magneto-optical characteristics of Fe-Mn co-doped anatase TiO2 for photo-catalysis applications

A. K. Kushwaha, W. Khan, H. R. AlQahtani, A. Laref, Mohammed El Amine Monir, Fridolin Tchangnwa Nya, Shahariar Chowdhury, Eman A. Alghamdi, H. M. Huang, Y. C. Xiong, J. T. Yang

Summary: First principles modeling is used to analyze the structural and optical properties of intrinsic or doped TiO2 systems, including Fe or Mn single-atom doped and Mn-Fe co-doped anatase TiO2. The results show that the doped materials exhibit magnetic or intermediate band behaviors, and the optical absorption characteristics are shifted towards the visible light regime. This study suggests that the Fe-Mn co-doped anatase TiO2 system could be a promising candidate for applications in photocatalysts or magnetic storage devices.

SOLID STATE COMMUNICATIONS (2023)

Article Chemistry, Multidisciplinary

Lowering Cost Approach for CIGS-Based Solar Cell Through Optimizing Band Gap Profile and Doping of Stacked Active Layers-SCAPS Modeling

Francis Tchomb Mabvuer, Fridolin Tchangnwa Nya, Guy Maurel Dzifack Kenfack, Amel Laref

Summary: In this research, we investigated the efficiency loss in thin-film CIGS photovoltaic cells due to reduced absorber coat depth, and found that the disruption of charge-carrier transport is the main cause. To improve the efficiency, we proposed an architecture with a stepped band gap profile. By modifying the gallium content, we modeled a three-steps stacking profile of the active layer and achieved an enhancement in efficiency and fill factor values.

ACS OMEGA (2023)

Article Spectroscopy

Al/Si dopants effect on the electronic and optical behaviors of graphene mono-layers useful for infrared detector devices

Z. Hussein, W. Khan, A. Laref, H. R. Alqahtani, Z. I. Y. Booq, R. Alsalamah, A. Ahmed, Fridolin Tchangnwa Nya, Shahariar Chowdhury, Mohammed El Amine Monir, Atul Kumar, H. M. Huang, Y. C. Xiong, J. T. Yang

Summary: 2D graphene doped with Al and Si atoms were studied using ab-initio simulations to investigate their electronic and optical behaviors. Al-doped graphene exhibited p-type behavior, while Si-doped graphene showed semiconducting behavior. Doping two Al atoms created a metallic system, while doping two Si atoms caused the reappearance of the Dirac cone. The different electronic structures of these doped systems resulted in different optical behaviors, altering the optical absorption from the infrared to the visible windows.

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2023)

Article Physics, Multidisciplinary

Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Barnabas Aloumko, Crevain Souop Tala Foadin, Marius Bouba Ousmanou, Fridolin Tchangnwa Nya, Geh Wilson Ejuh

Summary: The reactivity, electronic, linear and non-linear optical properties of titanium dioxide, boron and nitrogen-doping carbon nanocone were systematically evaluated using density functional theory (DFT) levels B3LYP, B3PW91 and CAM-B3LYP/6-31+G(d). The doping resulted in a significant reduction in the energy gap of the carbon nanocone, making some of the derivatives suitable for semiconductor materials and highly demanded-superconducting materials. The study also identified a derivative with high absorption capacity in the visible range, making it a potential candidate for photovoltaic devices. Additionally, the formed derivatives showed superior properties for non-linear optical applications and predicted exothermic reactions, contrary to previous literature findings. Manipulation of boron and nitrogen heteroatoms offers new opportunities to enhance the properties of carbon nanocones.

PHYSICA SCRIPTA (2023)

Article Energy & Fuels

Toward High-Efficiency CIGS-based Thin-film Solar Cells Incorporating Surface Defects Layer, through a Comparative Study of Electrical Characteristics-SCAPS 1D Modeling

Anne Marie Houmomou, Sali Mohammadou, Guy Maurel Dzifack Kenfack, Fridolin Tchangnwa Nya, Amel Laref, Alidou Mohamadou

Summary: This research investigates a method to improve the performance of CIGSe-based thin-film solar cells by analyzing the output parameters of two reference cells with different buffer layers. The use of ZnS as a buffer layer and an indium-enriched layer at the ZnS/CIGSe heterojunction results in improved performance. Numerical modeling software is used to calculate the efficiency, and the ZnS structure achieves an efficiency of 24.31%. Further analysis of functional layer properties leads to an optimized structure, resulting in improved efficiency of 25.22% and a stable flow of charge carriers.

ENERGY TECHNOLOGY (2023)

Article Polymer Science

Doping of some corannulenes of general formula (C5nH5n)-H-2 (n=2,3,4) with boron-nitride (B-N) units at the rim position: applications in electronics, optoelectronics and nonlinear optics devices

Barnabas Aloumko, Fridolin Tchangnwa Nya, Crevain Souop Tala Foadin, Marius Bouba Ousmanou, Geh Wilson Ejuh

Summary: This study investigates the electronic, optoelectronic, linear, and nonlinear optical properties of corannulenes doped with boron-nitride units at the rim position. The results show that these doped structures have good energy stability and exhibit semiconducting behavior. Moreover, the addition of boron-nitride units enhances the first-order hyperpolarizability, making them suitable for nonlinear optical applications. Specifically, the compounds C35B5N5H15 and C70B5N5H20 exhibit high photo-current response in the visible range, making them promising materials for optoelectronic applications.

POLYMER BULLETIN (2023)

No Data Available