Computational mining of Janus Sc2C-based MXenes for spintronic, photocatalytic, and solar cell applications

2021 ◽  
Author(s):  
Yinggan Zhang ◽  
Baisheng Sa ◽  
Naihua Miao ◽  
Jian Zhou ◽  
Zhimei Sun
Keyword(s):  
Solar Cells ◽  
Solar Cell ◽  
First Principles ◽  
Near Infrared ◽  
First Principles Calculations

A novel class of Janus MXene Sc2CTT′ (T, T′ = H, O, OH, F, Cl) for spintronic materials, near-infrared-driven photocatalysts, and heterostructure solar cells have been investigated by first-principles calculations.

scholarly journals The role of Sb in solar cell material Cu2ZnSnS4

2017 ◽  
Vol 5 (14) ◽  
pp. 6606-6612 ◽  
Author(s):  
Xiaoli Zhang ◽  
Miaomiao Han ◽  
Zhi Zeng ◽  
Yuhua Duan
Keyword(s):  
Solar Cells ◽  
Solar Cell ◽  
First Principles ◽  
Point Of View ◽  
Efficiency Improvement ◽  
First Principles Calculations ◽  
Cell Material ◽  
Related Defect ◽  
Solar Cell Material

In this study, based on first-principles calculations we report a possible mechanism of efficiency improvement of Sb-doped Cu2ZnSnS4 (CZTS) solar cells from the Sb-related defect point of view.

scholarly journals Plasmon-Enhanced Sunlight Harvesting in Thin-Film Solar Cell by Randomly Distributed Nanoparticle Array

Materials ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1380
Author(s):  
Marwa M. Tharwat ◽  
Ashwag Almalki ◽  
Amr M. Mahros
Keyword(s):  
Thin Film ◽  
Solar Cells ◽  
Solar Cell ◽  
Near Infrared ◽  
Structural Parameters ◽  
Visible Region ◽  
Nanoparticle Array ◽  
Solar Energy Harvesting ◽  
Infra Red ◽  
Crucial Parameter

In this paper, a randomly distributed plasmonic aluminum nanoparticle array is introduced on the top surface of conventional GaAs thin-film solar cells to improve sunlight harvesting. The performance of such photovoltaic structures is determined through monitoring the modification of its absorbance due to changing its structural parameters. A single Al nanoparticle array is integrated over the antireflective layer to boost the absorption spectra in both visible and near-infra-red regimes. Furthermore, the planar density of the plasmonic layer is presented as a crucial parameter in studying and investigating the performance of the solar cells. Then, we have introduced a double Al nanoparticle array as an imperfection from the regular uniform single array as it has different size particles and various spatial distributions. The comparison of performances was established using the enhancement percentage in the absorption. The findings illustrate that the structural parameters of the reported solar cell, especially the planar density of the plasmonic layer, have significant impacts on tuning solar energy harvesting. Additionally, increasing the plasmonic planar density enhances the absorption in the visible region. On the other hand, the absorption in the near-infrared regime becomes worse, and vice versa.

Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

2021 ◽  
Author(s):  
Qiaoling Chen ◽  
Weiguo Jing ◽  
Yau-Yuen Yeung ◽  
Min Yin ◽  
Chang-Kui Duan
Keyword(s):  
First Principles ◽  
Valence State ◽  
Near Infrared ◽  
Site Occupancy ◽  
First Principles Calculations ◽  
First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

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.

scholarly journals Unsymmetrical Heptamethine Dyes for NIR Dye-Sensitized Solar Cells

2014 ◽  
Vol 2014 ◽  
pp. 1-10 ◽  
Author(s):  
Thomas Geiger ◽  
Iuliia Schoger ◽  
Daniel Rentsch ◽  
Anna Christina Véron ◽  
Frédéric Oswald ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Solar Cells ◽  
Solar Cell ◽  
Near Infrared ◽  
Photophysical Properties ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Nir Dye ◽  
Proof Of Principle

Seven unsymmetrical heptamethine dyes with carboxylic acid functionality were synthesized and characterized. These near-infrared dyes exhibit outstanding photophysical properties depending on their heterocyclic moieties and molecular structure. As proof of principle, the dyes were used as photosensitizers in dye-sensitized solar cells. Using the most promising dye, an overall conversion efficiency of 1.22% and an almost colorless solar cell were achieved.

Halide perovskite materials for solar cells: a theoretical review

2015 ◽  
Vol 3 (17) ◽  
pp. 8926-8942 ◽  
Author(s):  
Wan-Jian Yin ◽  
Ji-Hui Yang ◽  
Joongoo Kang ◽  
Yanfa Yan ◽  
Su-Huai Wei
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Perovskite Materials ◽  
Halide Perovskite

First-principles calculations help to understand the fundamental mechanisms of the emerging perovskite solar cells and guide further developments.

Band alignment and charge transfer predictions of ZnO/ZnX (X = S, Se or Te) interfaces applied to solar cells: a PBE+U theoretical study

2018 ◽  
Vol 20 (7) ◽  
pp. 4953-4961 ◽  
Author(s):  
Efracio Mamani Flores ◽  
Rogério Almeida Gouvea ◽  
Maurício Jeomar Piotrowski ◽  
Mário Lucio Moreira
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
First Principles ◽  
Theoretical Study ◽  
Band Alignment ◽  
First Principles Calculations

We performed first-principles calculations within PBE and PBE+U approximations to study ZnO and ZnX bulk systems and ZnO/ZnX interfaces (X = S, Se or Te), to the better comprehension of charge transference through the interface.

Wavelength-dependent optical transition mechanisms for light-harvesting of perovskite MAPbI3 solar cells using first-principles calculations

2016 ◽  
Vol 4 (23) ◽  
pp. 5248-5254 ◽  
Author(s):  
Hsin-An Chen ◽  
Ming-Hsien Lee ◽  
Chun-Wei Chen
Keyword(s):  
Solar Cells ◽  
Solid State ◽  
High Power ◽  
First Principles ◽  
Light Harvesting ◽  
Optical Transition ◽  
Power Conversion ◽  
First Principles Calculations ◽  
Inorganic Perovskite ◽  
Conversion Efficiencies

The recently emerging class of solid-state hybrid organic–inorganic perovskite-based solar cells has demonstrated remarkably high power conversion efficiencies of up to ∼20%.

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
Sign in / Sign up

Export Citation Format

Share Document