Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties

Gul, Shehla; Rasool, Alvina; Hameed, Shanza; Shehzad, Rao Aqil; Ayub, Khurshid; Ans, Muhammad; Iqbal, Javed

doi:10.1007/s00894-022-05362-x

Cited by 5 publications

(3 citation statements)

References 49 publications

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“…Where B3LYP‐DFT functional is used for these calculations because of the reliability of results. [ 38 ] The calculated λ max , transition energy ( E T ), and oscillator strength ( f ) along with important transition (as per listed in the literature) [ 39 ] are listed in Table 3 . The reference and modeled molecules display intense and broad absorption peaks from the range of 300–800 nm.…”

Section: Resultsmentioning

confidence: 99%

Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study

et al. 2022

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The organic conjugated semiconductors have attracted the immense attention of scientists due to their pivotal role during charge transfer processes in organic solar cells (OSCs), [1] light-emitting diodes (LEDs), [2] and organic fields transistors (OFETs). [3] As compared to the commercially used inorganic materials, organic semiconductors are superior in their abundance, easy fabrication, low cost, flexibility, and extended π-conjugation. [4,5] In photovoltaic and solar cell devices suitable electronic properties i.e., bandgaps and charge transfer are key parameters governing their performance. [6] Therefore, the research to explore the structure-property relationship of organic semiconductors is immensely important. [7,8] Many research studies have been published, illustrating the modifications of organic materials to decrease their gaps and increase charge mobility. [9,10] It is illustrated that the incorporation of electron-deficient (acceptor) in an electron-rich donor unit leads to the fabrication or development of suitable organic photovoltaic materials with excellent performance. [11][12][13] This type of tailoring is not only effective in narrowing the HOMO-LUMO bandgaps but also enhances intramolecular charge transfer from the electron-rich donor part to the electron-deficient acceptor unit, which can be facilitated through the highly conjugated connector (bridge). [14] Thiophene has unique advantages over other conjugated bridges including benzene and furan because of its higher ability to reduce charge recombination and higher optical activity shown by Palomares et al., [15] and Kumar et al., [16] respectively. In the context of materials discovery, the search for suitable or appropriate pairs of donor and acceptor units became the most crucial step for better control of PV devices. [17,18] This strategy allows for the rational design of donor (D)-acceptor (A) based organic molecules having high activity in the UV-visible region of the electromagnetic spectrum. [19] In this regard, both fullerenes [20] and non-fullerenes [21] materials have been tested. However, the non-fullerene-based materials are superior to fullerene systems in terms of easy handling, synthesis, and purification, high absorption in the solar spectrum, ease in tuning the energy levels, etc. [21,22] In recent years, non-fullerene-based acceptor molecules

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Section: Resultsmentioning

confidence: 99%

Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study

et al. 2022

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“…The polarizability and susceptibility of the material to external electric fields can alter as a result of the electron transfer between the copper atom and the dopant. As a result, the system could have stronger and larger nonlinear susceptibilities, and better optical response properties [65][66][67]. In addition, densities of state spectra (DOS) have been shown in figure 3, which indicate the contribution of doped copper atoms in lowering the E g gap.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

et al. 2023

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Nonlinear optical materials are widely used in optical and optoelectronic devices. The geometric, electronic, and NLO properties of copper-doped 2D silicon carbide nanoclusters (Cu@h-SiC) are investigated. The HOMO-LUMO gap (Eg) of the h-SiC nanocluster is significantly decreased by copper atom doping. All the isomers (A to G) showed a marked drop in Eg values. It is noticed that the Eg value decreased up to 46% of the original value. The partial as well as total density of state graphs for all seven structures indicate the emergence of new HOMOs between the frontier molecular orbitals of h-SiC. The isomer A exhibits a significant increase in both polarizability (α=669 au) and hyperpolarizability (βo=9.395×10-29 esu) values as compared to pure h-SiC. Global reactivity descriptors (IP, EA, and S) and low excitation energies endorse the enhanced NLO response of Cu@h-SiC. The EDDM (Electron density difference map) analysis is performed to gain insight into the electronic densities differences at the ground and excited levels. QTAIM analysis is used to investigate the type and nature of interaction between the Cu-atom and the h-SiC. TD-DFT calculations predict the absorption spectra in the visible and near-IR regions. This study may help in the fabrication of h-SiC-based materials with optimised NLO response.

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“…In our daily lives, the issue of poor air quality resulting from industrial emissions and vehicular exhaust has become a significant concern. To counteract global warming, various organic and inorganic compounds are employed to improve the environment [1][2][3][4][5][6][7][8][9]. The demand for monitoring public and domestic safety, environmental conditions, industrial processes, agricultural activities, and medical applications has intensified.…”

Section: Introductionmentioning

confidence: 99%

Sensing applications of graphitic carbon nitride (C₆N₈) for nitrogen oxides: A DFT study

Mahmood,

Shehzad,

Iqbal

2023

Phys. Scr.

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The absorption properties of molecules NOx onto C6N8 monolayer were researched thoroughly with density functional theory (DFT) calculations. Detailed MEP, FMO, and reactivity analysis on C6N8 cluster have shown that NO2 and NO were successfully adsorbed onto the C6N8 monolayer with considerable amount of adsorption energy and charge transfer. The electric conductivity of the C6N8 monolayer significantly increased due to the adsorption of the NO2 and NO, resulting in the semiconducting behavior of the material being turned into conducting behavior. It has been established that the absorption rate of NO2 and NO onto the C6N8 nano-cluster is moderate, making their desorption fairly simple, indicating potential in terms of C6N8 sensor's reusability. Hence, C6N8 monolayer could be a promising candidate for sensing NO and NO2, which can be validated through further experimental studies.

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Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties

Cited by 5 publications

References 49 publications

Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study

Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

Sensing applications of graphitic carbon nitride (C₆N₈) for nitrogen oxides: A DFT study

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Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties

Cited by 5 publications

References 49 publications

Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study

Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

Sensing applications of graphitic carbon nitride (C6N8) for nitrogen oxides: A DFT study

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Sensing applications of graphitic carbon nitride (C₆N₈) for nitrogen oxides: A DFT study