scholarly journals Electronic and optical absorption properties of organic–inorganic perovskites as influenced by different long-chain diamine molecules: first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (26) ◽  
pp. 14718-14726 ◽  
Author(s):  
Wangzhe Zhou ◽  
Dan Li ◽  
Di Zhang ◽  
Hu Tang ◽  
He Zhang ◽  
...  
Keyword(s):  
Optical Absorption ◽  
First Principles ◽  
First Principles Calculations ◽  
Absorption Properties ◽  
Photoelectric Properties ◽  
Photovoltaic Materials ◽  
Long Chain

Organic–inorganic perovskites have demonstrated significant promise as photovoltaic materials due to their excellent photoelectric properties.

First-principles calculations of structural, electronic, and optical absorption properties of CaCO3 Vaterite

2007 ◽  
Vol 435 (1-3) ◽  
pp. 59-64 ◽  
Author(s):  
S.K. Medeiros ◽  
E.L. Albuquerque ◽  
F.F. Maia ◽  
E.W.S. Caetano ◽  
V.N. Freire
Keyword(s):  
Optical Absorption ◽  
First Principles ◽  
First Principles Calculations ◽  
Absorption Properties

scholarly journals Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

2017 ◽  
Vol 121 (40) ◽  
pp. 21877-21886 ◽  
Author(s):  
Matthew T. Dunstan ◽  
Hannah Laeverenz Schlogelhofer ◽  
John M. Griffin ◽  
Matthew S. Dyer ◽  
Michael W. Gaultois ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Co2 Absorption ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Absorption Properties

scholarly journals Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations

AIP Advances ◽  
2016 ◽  
Vol 6 (8) ◽  
pp. 085122 ◽  
Author(s):  
Lihua Xiao ◽  
Jianming Wu ◽  
Jingyu Ran ◽  
Yike Liu ◽  
Wei Qiu ◽  
...  
Keyword(s):  
First Principles ◽  
Infrared Radiation ◽  
Near Infrared ◽  
Radiation Absorption ◽  
First Principles Calculations ◽  
Near Infrared Radiation ◽  
Absorption Properties

Orientation Effects of CH3NH3+ on CH3NH3PbI3 Stability and Photoelectric Properties

2016 ◽  
Vol 850 ◽  
pp. 245-252 ◽  
Author(s):  
Jun Zhou ◽  
Fu Ling Tang ◽  
Hong Tao Xue ◽  
Feng Juan Si
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Photoelectric Properties ◽  
Orientation Effects ◽  
Light Absorber ◽  
Absorber Material ◽  
Organic Functional Groups ◽  
The Stability

The orientation effects of the organic functional groups CH3NH3+ along [100], [110], [111] and [210] on the stability and photoelectric properties of CH3NH3PbI3 were investigated using first-principles calculations. The results showed that the system energies when C-N bond was along [100]/[210] directions were lower than those while C-N bond was along [110]/[111] directions. The band gap while C-N bond was along [100]/[210] direction was larger than that while C-N bond was along [110]/111] direction. The system energy changed within the range of 0.8 eV, and the band gap changed within the range of 0.05 eV as CH3NH3+ moving along the same crystal direction. The optical properties of CH3NH3PbI3 with the C-N bond along [100] direction were different from those with the C-N bond along [111] direction, while the differences were not obvious. The change trends of optical properties with CH3NH3+ moving for two structures were in agreement with each other. The optical properties indicate that CH3NH3PbI3 is a good light absorber material for thin film solar cells.

Optical absorption in complexes of abasic DNA with noble-metal nanoclusters by first principles calculations

2019 ◽  
Vol 21 (3) ◽  
pp. 1260-1270 ◽  
Author(s):  
L. C. de Carvalho ◽  
O. J. Silveira ◽  
R. Longuinhos ◽  
R. W. Nunes ◽  
S. S. Alexandre
Keyword(s):  
Optical Absorption ◽  
Noble Metal ◽  
First Principles ◽  
Metal Nanoclusters ◽  
First Principles Calculations ◽  
Dna Duplex ◽  
Abasic Sites ◽  
Ag Nanoclusters ◽  
Ap Site ◽  
Noble Metal Nanoclusters

Abasic sites (AP site) in a DNA duplex have been experimentally used to produce fluorescent Ag nanoclusters (NC) with a small number of atoms (n ≤ 6).

Electronic and optical properties of CsPb2Br5: A first-principles study

2019 ◽  
Vol 33 (22) ◽  
pp. 1950266 ◽  
Author(s):  
Mingge Jin ◽  
Zhibing Li ◽  
Feng Huang ◽  
Weiliang Wang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Visible Light ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Hybrid Functional ◽  
Electronic And Optical Properties ◽  
Optical Absorbance ◽  
Indirect Band Gap

There are conflicting understandings of the electronic and optical properties of CsPb2Br5. We investigated the electronic and optical properties of CsPb2Br5 with first-principles calculations. It is confirmed that CsPb2Br5 is a semiconductor with an indirect band gap of 3.08 eV at GGA/PBE level and 3.72 eV at the HSE06 hybrid functional level. The PBE results demonstrate that the inclusion of SOC slightly reduces the band gap. We calculate the optical absorbance/emission spectrum of CsPb2Br5. It is found the optical absorption edges locate at 360–380 nm, shorter than the wavelength of visible light. Our results support the experimental results of Li et al. [Chem. Commun. 52 (2016) 11296] and Zhang et al. [J. Mater. Chem. C 6 (2018) 446].

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