First principles investigation on the key factors of broad absorption spectra and electronic properties for oligothiophene and its derivatives for solar cells

2011 ◽  
Vol 111 (9) ◽  
pp. 2089-2098 ◽  
Author(s):  
Shanshan Tang ◽  
Jingping Zhang
Keyword(s):  
Solar Cells ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
First Principles ◽  
Key Factors ◽  
Broad Absorption

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

Stabilizing Orthorhombic CsSnI3 Perovskites with Optimized Electronic Properties by Surface Ligands with Inter-Molecular Hydrogen Bond

2021 ◽  
Author(s):  
Yapeng Zheng ◽  
Zhi Fang ◽  
M Shang ◽  
Qian Sun ◽  
Jinju Zheng ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solar Cells ◽  
Electronic Properties ◽  
First Principles ◽  
Molecular Hydrogen ◽  
First Principles Calculation ◽  
Surface Ligands ◽  
Molecular Hydrogen Bond ◽  
Halide Perovskites

Currently, the exploration of green tin halide perovskites solar cells (PSCs) based on orthorhombic (γ-) CsSnI3 is fundamentally hindered by its intrinsically bad stability. Herein, based on first-principles calculation, three...

A study on the key factors affecting the electronic properties of monocrystalline silicon solar cells

2009 ◽  
Vol 5 (6) ◽  
pp. 422-426 ◽  
Author(s):  
Ji-cheng Zhou ◽  
Yong-min Chen ◽  
Li Li ◽  
Fei Li ◽  
Bao-xing Zhao
Keyword(s):  
Solar Cells ◽  
Electronic Properties ◽  
Monocrystalline Silicon ◽  
Silicon Solar Cells ◽  
Key Factors ◽  
Factors Affecting

An A–D–A′–D–A type small molecule acceptor with a broad absorption spectrum for organic solar cells

2018 ◽  
Vol 54 (3) ◽  
pp. 303-306 ◽  
Author(s):  
Junhui Miao ◽  
Bin Meng ◽  
Jun Liu ◽  
Lixiang Wang
Keyword(s):  
Absorption Spectrum ◽  
Solar Cells ◽  
Charge Transfer ◽  
Absorption Spectra ◽  
Small Molecule ◽  
Organic Solar Cells ◽  
Intramolecular Charge Transfer ◽  
Transfer Effect ◽  
Broad Absorption

The use of an A–D–A′–D–A strategy to develop small molecule acceptors with broad absorption spectra through suppressing the intramolecular charge transfer effect is studied.

scholarly journals Photoelectrochemistry of Ferrites: Theoretical Predictions vs. Experimental Results

2020 ◽  
Vol 234 (4) ◽  
pp. 719-776 ◽  
Author(s):  
Anna C. Ulpe ◽  
Katharina C.L. Bauerfeind ◽  
Luis I. Granone ◽  
Arsou Arimi ◽  
Lena Megatif ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Raman Spectra ◽  
First Principles ◽  
Experimental Results ◽  
Atomic Scale ◽  
Optical Absorption Spectra ◽  
Photoelectrochemical Activity

AbstractThis paper gives an overview about recent theoretical and experimental work on electronic and optical properties of spinel ferrites MFe2O4. These compounds have come into focus of research due to their possible application as photocatalyst material for photoelectrochemical water splitting. The theoretical background of state-of-the-art quantum-chemical approaches applied for predicting electronic and optical band gaps, absolute band positions, optical absorption spectra, dielectric functions and Raman spectra, is briefly reviewed. Recent applications of first-principles methods on magnetic and electronic properties of ferrites with M = Mg and the first row of subgroup elements Sc to Zn are presented, where it is shown that the fundamental band gap is strongly dependent on the spin state and the degree of inversion of the spinel structure. The observed variation of electronic properties may serve as an explanation for the large scattering of experimental results. The exchange of M and Fe cations has also a pronounced effect on the Raman spectra of ferrites, which is analyzed at atomic scale from first principles. Calculated optical absorption spectra of ferrites are compared to experimental spectra. The electronic nature of the first excitations and the role of oxygen vacancies are discussed. For the calculation of absolute band positions, which have a significant impact on the photoelectrochemical activity of the ferrites, models of the most stable ferrite surfaces are developed that take into account their polar nature and the interaction with the solvent. Theoretically predicted valence and conduction band edges are compared to results from electrochemical measurements. The role of cation exchange on the surface electronic structure is investigated both theoretically and experimentally.

Enhanced moisture stability of cesium lead iodide perovskite solar cells – a first-principles molecular dynamics study

2020 ◽  
Vol 22 (10) ◽  
pp. 5693-5701 ◽  
Author(s):  
Dhana Lakshmi Busipalli ◽  
Kuan-Yu Lin ◽  
Santhanamoorthi Nachimuthu ◽  
Jyh-Chiang Jiang
Keyword(s):  
Molecular Dynamics ◽  
Solar Cells ◽  
Electronic Properties ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
Water Molecules ◽  
Lead Iodide ◽  
Structural And Electronic Properties ◽  
Moisture Stability ◽  
First Principles Molecular Dynamics

An understanding of the interaction of water with perovskite is crucial in improving stability. In this study, the structural and electronic properties of γ-CsPbI3(220) perovskite surface upon the water molecules adsorption are presented.

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