scholarly journals Electronic Structure-Based Discovery of Hybrid Photovoltaic Materials on Next-Generation HPC Platforms

2017 ◽  
Author(s):  
Timothy J. Williams ◽  
Ramesh Balakrishnan ◽  
Volker Blum ◽  
William P Huhn ◽  
Chi Liu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Next Generation ◽  
Photovoltaic Materials

Materials with Dirac Loops: A Potential Solution for Next-generation Electronics

2021 ◽  
Vol 1 ◽  
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Potential Solution ◽  
Next Generation ◽  
Rhenium Oxide ◽  
High Quality ◽  
High Quality Single Crystal

A high-quality single crystal of rhenium oxide shows significantly large magnetoresistance, potentially originating from a unique electronic structure called “hourglass Dirac chain” protected by the symmetry of the crystal.

scholarly journals The Effect of Carbon Defects in the Coal–Pyrite Vacancy on the Electronic Structure and Optical Properties: A DFT + U Study

Minerals ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 815
Author(s):  
Wei Cheng ◽  
Chen Cheng ◽  
Baolin Ke
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Absorption Coefficient ◽  
Light Absorption ◽  
Density Functional ◽  
Doping Concentration ◽  
Carbon Doping ◽  
Photovoltaic Materials ◽  
Light Absorption Coefficient ◽  
Carbon Impurities

Pyrite is a mineral often associated with coal in coal seams and is a major source of sulfur in coal. Coal–pyrite is widely distributed, easily available, low-cost, and non-toxic, and has high light absorption coefficient. So, it shows potential for various applications. In this paper, the density-functional theory (DFT + U) is used to construct coal–pyrite with carbon doped in the sulfur and iron vacancies of pyrite. The effects of different carbon defects, different carbon doping concentrations, and different doping distributions in the same concentration on the electronic structure and optical properties of coal–pyrite were studied. The results show that the absorption coefficient and reflectivity of coal–pyrite, when its carbon atom substitutes the iron and sulfur atoms in the sulfur and iron vacancies, are significantly higher than those of the perfect pyrite, indicating that coal–pyrite has potential for application in the field of photovoltaic materials. When carbon is doped in the sulfur vacancy, this impurity state reduces the width of the forbidden band; with the increase in the doping concentration, the width of the forbidden band decreases and the visible-light absorption coefficient increases. The distribution of carbon impurities impacts the band gap but has almost no effect on the light absorption coefficient, complex dielectric function, and reflectivity, indicating that the application of coal–pyrite to photovoltaic materials should mainly consider the carbon doping concentration instead of the distribution of carbon impurities. The research results provide a theoretical reference for the application of coal–pyrite in the field of photoelectric materials.

Temporal-Spatial-Energy resolved advance multidimensional techniques to probe photovoltaic materials from atomistic viewpoint for next-generation energy solutions

2021 ◽  
Author(s):  
Vishal Kumar ◽  
Nisika Physics ◽  
Mukesh Kumar
Keyword(s):  
Solar Cell ◽  
Next Generation ◽  
Energy Demands ◽  
Photovoltaic Materials ◽  
Cell Technologies ◽  
Sustainable Fashion

Solar cell technologies have attracted great attention in view of their potential to meet world’s energy demands in sustainable fashion. Extensive research efforts have been made to increase the efficiency...

Electronic Structure of Organic Photovoltaic Materials

2005 ◽  
Author(s):  
H√©l√®ne Dupina ◽  
J√©r_me Cornil ◽  
Vincent Lemaur ◽  
Michelle Steel ◽  
Annick Burquel ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Organic Photovoltaic ◽  
Photovoltaic Materials ◽  
Organic Photovoltaic Materials

scholarly journals Modulating Electronic Structure of Nanomaterials to Enhance Polysulfides Confinement for Advanced Lithium-Sulfur Batteries

2021 ◽  
Author(s):  
Shuang Zhao ◽  
Yajuan Kang ◽  
Minjie Liu ◽  
Bihan Wen ◽  
Qi Fang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Energy Storage ◽  
Redox Reaction ◽  
Storage Systems ◽  
Next Generation ◽  
Energy Storage Systems ◽  
Sulfur Species ◽  
Lithium Sulfur Batteries ◽  
Structure Of Nanomaterials ◽  
Lithium Sulfur

Lithium-sulfur (Li-S) battery is one of the most promising next-generation energy-storage systems. Nevertheless, owing to the low conductivity of sulfur species and the sluggish redox reaction, plenty of soluble lithium...

scholarly journals Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials

2016 ◽  
Vol 4 (6) ◽  
pp. 2060-2068 ◽  
Author(s):  
Alex M. Ganose ◽  
Keith T. Butler ◽  
Aron Walsh ◽  
David O. Scanlon
Keyword(s):  
Electronic Structure ◽  
Solar Cell ◽  
Electronic Structures ◽  
Chemical Properties ◽  
Band Alignment ◽  
Solar Absorbers ◽  
Photovoltaic Materials ◽  
Lead Halide

Bismuth-based solar absorbers are of interest due to similarities in the chemical properties of bismuth halides and the exceptionally efficient lead halide hybrid perovskites. Here, we computationally screen BiSI and BiSeI and show they possess electronic structures ideal for solar cell applications.

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