Role of Methylammonium Rotation in Hybrid Halide MAPbX3 (X = I, Br, and Cl) Perovskites by a Density Functional Theory Approach: Optical and Electronic Properties

2019 ◽  
Vol 123 (11) ◽  
pp. 6725-6734 ◽  
Author(s):  
Ali Mehdizadeh ◽  
Seyed Farshad Akhtarianfar ◽  
Saeid Shojaei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory ◽  
Optical And Electronic Properties

Influence of the adsorption of toxic agents on the optical and electronic properties of B12N12 fullerene in the presence and absence of an external electric field

2020 ◽  
Vol 44 (34) ◽  
pp. 14513-14528
Author(s):  
Alireza Soltani ◽  
Mohammad Ramezanitaghartapeh ◽  
Masoud Bezi Javan ◽  
Mohammad T. Baei ◽  
Andrew Ng Kay Lup ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Dft Calculations ◽  
Electronic Properties ◽  
External Electric Field ◽  
Density Functional ◽  
Interaction Energies ◽  
Functional Theory ◽  
Toxic Agents ◽  
Optical And Electronic Properties

The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the B12N12 with and without the presence of an electric field have been studied using density functional theory (DFT) calculations.

Designing of Nanoscale Capacitor Based on Twin-graphene

2021 ◽  
Author(s):  
Jyotirmoy Deb ◽  
Harkishan Dua ◽  
Utpal Sarkar
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Theory Approach ◽  
Dispersion Correction ◽  
Graphene Bilayer ◽  
Functional Theory

‘Twin-graphene’ bilayer based nanoscale capacitor and nanoscale dielectric capacitor are designed using density functional theory approach including van der Waals dispersion correction. A strong effect on electronic properties is observed...

scholarly journals Optical and Electronic Properties of Organic NIR-II Fluorophores by Time-Dependent Density Functional Theory and Many-Body Perturbation Theory: GW-BSE Approaches

Nanomaterials ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 2293
Author(s):  
Nguyet N. T. Pham ◽  
Seong Hun Han ◽  
Jong S. Park ◽  
Seung Geol Lee
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Many Body ◽  
Functional Theory ◽  
Optical And Electronic Properties ◽  
Many Body Perturbation Theory ◽  
Dependent Density

Organic-molecule fluorophores with emission wavelengths in the second near-infrared window (NIR-II, 1000–1700 nm) have attracted substantial attention in the life sciences and in biomedical applications because of their excellent resolution and sensitivity. However, adequate theoretical levels to provide efficient and accurate estimations of the optical and electronic properties of organic NIR-II fluorophores are lacking. The standard approach for these calculations has been time-dependent density functional theory (TDDFT). However, the size and large excitonic energies of these compounds pose challenges with respect to computational cost and time. In this study, we used the GW approximation combined with the Bethe-Salpeter equation (GW-BSE) implemented in many-body perturbation theory approaches based on density functional theory. This method was used to perform calculations of the excited states of two NIR molecular fluorophores (BTC980 and BTC1070), going beyond TDDFT. In this study, the optical absorption spectra and frontier molecular orbitals of these compounds were compared using TDDFT and GW-BSE calculations. The GW-BSE estimates showed excellent agreement with previously reported experimental results.

Sign in / Sign up

Export Citation Format

Share Document