scholarly journals Calculating optical absorption spectra for large systems using linear-scaling density functional theory

2011 ◽  
Vol 84 (16) ◽  
Author(s):  
Laura E. Ratcliff ◽  
Nicholas D. M. Hine ◽  
Peter D. Haynes
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Density Functional ◽  
Linear Scaling ◽  
Optical Absorption Spectra ◽  
Functional Theory ◽  
Large Systems

Time dependent DFT investigation of the optical response in pristine and Gd doped Al2O3

RSC Advances ◽  
2016 ◽  
Vol 6 (76) ◽  
pp. 72537-72543
Author(s):  
Sandip Kumavat ◽  
Sudip Chakraborty ◽  
Amol B. Rahane ◽  
Mrinalini D. Deshpande ◽  
Rajeev Ahuja
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Density Functional ◽  
Optical Response ◽  
Time Dependent ◽  
Optical Absorption Spectra ◽  
Functional Theory ◽  
Energy Configurations ◽  
Dependent Density

The optical absorption spectra and static polarizabilities for the lowest energy configurations of Al2O3 and Gd doped (Al2O3)n clusters (n = 1–10) are investigated based on the time-dependent density functional theory (TDDFT) formalism.

Electronic excitations of stable fullerene-like GaP clusters

2004 ◽  
Vol 854 ◽  
Author(s):  
Giuliano Malloci ◽  
Giancarlo Cappellini ◽  
Giacomo Mulas ◽  
Guido Satta
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Density Functional ◽  
Electronic Excitations ◽  
Optical Absorption Spectra ◽  
Functional Theory ◽  
Quasi Particle ◽  
New Class ◽  
Excitonic Effects ◽  
Homo Lumo

ABSTRACTWe present quasi-particle (QP) corrections to the electronic energies for small GaP fullerenes, a new class of nanoscaled materials predicted to be stable and to show spontaneous formation. Using Time-Dependent Density Functional Theory we also computed the optical absorption spectra. The comparison between single-particle and optical absorption spectra yields strong excitonic effects with bonding energy up to 3.5 eV. The QP corrected HOMO-LUMO energy gaps confirm the high stability predicted for such molecules using ground-state computational schemes. The present results can be useful to identify the successful synthesis of these systems via optical absorption and QP spectra.

TDDFT CALCULATION FOR OPTICAL ABSORPTION SPECTRA OF Na4 ISOMERS

2012 ◽  
Vol 26 (13) ◽  
pp. 1250089 ◽  
Author(s):  
X. H. HONG ◽  
F. WANG ◽  
C. H. DU ◽  
B. C. GOU
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Density Functional ◽  
Real Space ◽  
Good Explanation ◽  
Time Dependent ◽  
Optical Absorption Spectra ◽  
Functional Theory ◽  
Dependent Density ◽  
Good Agreement

The optical absorption spectra have been calculated for two isomers of Na 4 based on a real-space, real-time implementation of time-dependent density functional theory (TDDFT). We find that our spectra of two Na 4 isomers are in very good agreement with experimental spectra in peak positions and peak intensities. Our results give a good explanation of the discrepancy between the two experimental spectra. Furthermore, we discuss the influence of different isomers on the optical absorption spectra.

scholarly journals Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Muhammad Adil ◽  
Shabeer Ahmad Mian ◽  
Gul Rahman ◽  
Ejaz Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Water Splitting ◽  
Density Functional ◽  
Formation Energy ◽  
Visible Region ◽  
Photoelectrochemical Water Splitting ◽  
Theory Approach ◽  
Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

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