Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes

Mocci, Paola; Malloci, Giuliano; Bosin, Andrea; Cappellini, Giancarlo

doi:10.1021/acsomega.0c01516

Cited by 9 publications

(5 citation statements)

References 65 publications

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“…The interaction of photons and electrons in the system is described using the terms of excitation of the main electrons depending on time. There are two main methods for calculating optical properties: DFT Khon–Sham orbitals [ 52 ] and time-dependent DFT (TD-DFT) [ 53 ]. TD-DFT calculation accuracy is high but its computation requires a lot of time.…”

Section: Resultsmentioning

confidence: 99%

Atom-to-Device Simulation of MoO3/Si Heterojunction Solar Cell

et al. 2022

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Metal oxides are commonly used in optoelectronic devices due to their transparency and excellent electrical conductivity. Based on its physical properties, each metal oxide serves as the foundation for a unique device. In this study, we opt to determine and assess the physical properties of MoO3 metal oxide. Accordingly, the optical and electronic parameters of MoO3 are evaluated using DFT (Density Functional Theory), and PBE and HSE06 functionals were mainly used in the calculation. It was found that the band structure of MoO3 calculated using PBE and HSE06 exhibited indirect semiconductor properties with the same line quality. Its band gap was 3.027 eV in HSE06 and 2.12 eV in PBE. Electrons and holes had effective masses and mobilities of 0.06673, −0.10084, 3811.11 cm2V−1s−1 and 1630.39 cm2V−1s−1, respectively. In addition, the simulation determined the dependence of the real and imaginary components of the complex refractive index and permittivity of MoO3 on the wavelength of light, and a value of 58 corresponds to the relative permittivity. MoO3 has a refractive index of between 1.5 and 3 in the visible spectrum, which can therefore be used as an anti-reflection layer for solar cells made from silicon. In addition, based on the semiconducting properties of MoO3, it was estimated that it could serve as an emitter layer for a solar cell containing silicon. In this work, we calculated the photoelectric parameters of the MoO3/Si heterojunction solar cell using Sentaurus TCAD (Technology Computing Aided Design). According to the obtained results, the efficiency of the MoO3/Si solar cell with a MoO3 layer thickness of 100 nm and a Si layer thickness of 9 nm is 8.8%, which is 1.24% greater than the efficiency of a homojunction silicon-based solar cell of the same size. The greatest short-circuit current for a MoO3/Si heterojunction solar cell was observed at a MoO3 layer thickness of 60 nm, which was determined by studying the dependency of the heterojunction short-circuit current on the thickness of the MoO3 layer.

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Section: Resultsmentioning

confidence: 99%

Atom-to-Device Simulation of MoO3/Si Heterojunction Solar Cell

et al. 2022

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“…Several experiments showed that some types of organic molecules such as carbon nanotubes and graphene exhibit plasmonic behavior. , Given the broad interest in plasmonic devices, we have also assessed the plasmonic character of these PAHs adopting the analyzing procedures developed for polyacenes. , Analyzing the electronic spectra of all considered PAHs, we found that just a few molecules, including oligoacenes from anthracene to hexacene and [3]TA, exhibit plasmonic behavior. As the plasmonic character of polyacenes up to hexacene has been reported in a recent study of Mocci et al, here, we just provide the results for [3]TA, and the rest is given in the Supporting Information. Table presents the excitation energy and corresponding oscillator strength of α and β bands for [3]TA The β band corresponds to the main peak of the absorption spectrum and can be identified as a plasmon band.…”

Section: Resultsmentioning

confidence: 99%

“…8,59 Analyzing the electronic spectra of all considered PAHs, we found that just a few molecules, including oligoacenes from anthracene to hexacene and [3]TA, exhibit plasmonic behavior. As the plasmonic character of polyacenes up to hexacene has been reported in a recent study of Mocci et al, 60 here, we just provide the results for [3]TA, and the rest is given in the Supporting Information. Table 2 presents the excitation energy and corresponding oscillator strength of α and β bands for [3]TA The β band corresponds to the main peak of the absorption spectrum and can be identified as a plasmon band.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Toward More Efficient Organic Semiconductors: The Relationship between Morphology, Charge Transport, and Photophysical Properties

Mohajeri

Farmani

2022

ACS Appl. Electron. Mater.

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In recent years, materials science has been facing an electronics revolution due to the fast progress in the development of organic semiconductors. In this context, the current study attempts to tune the photophysical properties of polycyclic aromatic hydrocarbons (PAHs) by engineering their morphology and size. Four families of PAHsoligoacenes, circulenes, triangulenes, and sunflowersare considered to investigate the evolution of their optoelectronic properties with size and morphology. Based on the calculated properties, several quantitative structure−property relationships have been established for the prediction of reorganization energy. It is found that morphologies like circulene and triangulene that are less aromatic and have smaller energy gaps achieve smaller reorganization energy and thus are better candidates for charge transport materials. For all considered PAHs, the excitation energies of the strongest lowlying electronic transition (β peak) span in the visible region and demonstrate the size tunability. The β peak of some oligoacene and triangulene families exhibits plasmonic behavior that is important for the fabrication of lighter optical devices compared with metallic systems. We have also explored the effect of sulfur heteroatoms on the structural, electronic, and optical properties of circulene and sunflower morphologies.

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“…In Table 6, the quasiparticle gap (E gap ), the optical onset (E opt ), and the binding energy of the exciton (E Bind ) are reported for the bulk systems and the corresponding clusters. The evaluation of these observables in the case of the clusters was performed using well-tested techniques specific to these systems [38,87]. In Table 6, the ranges of each physical observable relative to the smallest three clusters for MgF 2 and SrF 2 were reported.…”

Section: Additional Material: Bulk Systems Versus Clustersmentioning

confidence: 99%

Electronic and Optical Properties of Alkaline Earth Metal Fluoride Crystals with the Inclusion of Many-Body Effects: A Comparative Study on Rutile MgF2 and Cubic SrF2

et al. 2023

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We conducted a systematic investigation using state-of-the-art techniques on the electronic and optical properties of two crystals of alkaline earth metal fluorides, namely rutile MgF2 and cubic SrF2. For these two crystals of different symmetry, we present density functional theory (DFT), many-body perturbation theory (MBPT), and Bethe–Salpeter equation (BSE) calculations. We calculated a variety of properties, namely ground-state energies, band-energy gaps, and optical absorption spectra with the inclusion of excitonic effects. The quantities were obtained with a high degree of convergence regarding all bulk electronic and optical properties. Bulk rutile MgF2 has distinguished ground-state and excited-state properties with respect to the other cubic fluoride SrF2 and the other members of the alkaline earth metal fluoride family. The nature of the fundamental gaps and estimates of the self-energy and excitonic effects for the two compounds are presented and discussed in detail. Our results are in good accordance with the measurements and other theoretical–computational data. A comparison is made between the excitation and optical properties of bulk rutile MgF2, cubic SrF2, and the corresponding clusters, for which calculations have recently been published, confirming strong excitonic effects in finite-sized systems.

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Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes

Cited by 9 publications

References 65 publications

Atom-to-Device Simulation of MoO3/Si Heterojunction Solar Cell

Atom-to-Device Simulation of MoO3/Si Heterojunction Solar Cell

Toward More Efficient Organic Semiconductors: The Relationship between Morphology, Charge Transport, and Photophysical Properties

Electronic and Optical Properties of Alkaline Earth Metal Fluoride Crystals with the Inclusion of Many-Body Effects: A Comparative Study on Rutile MgF2 and Cubic SrF2

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