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.

scholarly journals Optimization of Hole and Electron Transport Layer for Highly Efficient Lead-Free Cs2TiBr6-Based Perovskite Solar Cell

Photonics ◽  
2021 ◽  
Vol 9 (1) ◽  
pp. 23
Author(s):  
Syed Abdul Moiz
Keyword(s):  
Electronic Structure ◽  
Solar Cell ◽  
Electron Transport ◽  
Low Cost ◽  
Transport Layer ◽  
Lead Free ◽  
Electron Transport Layer ◽  
Doping Density ◽  
Lead Halide ◽  
The Ideal

The methylammonium lead halide solar cell has attracted a great deal of attention due to its lightweight, low cost, and simple fabrication and processing. Despite these advantages, these cells are still far from commercialization because of their lead-based toxicity. Among lead-free perovskites, cesium-titanium (IV) bromide (Cs2TiBr6) is considered one of the best alternatives, but it faces a lack of higher PCE (power conversion efficiency) due to the unavailability of the matched hole and electron transport layers. Therefore, in this study, the ideal hole and electron transport layer parameters for the Cs2TiBr6-based solar cell were determined and discussed based on a simulation through SCAPS-1D software. It was observed that the maximum PCE of 20.4% could be achieved by using the proper hole and electron transport layers with optimized parameters such as energy bandgap, electron affinity, doping density, and thickness. Unfortunately, no hole and electron transport material with the required electronic structure was found. Then, polymer NPB and CeOx were selected as hole and electron transport layers, respectively, based on their closed electronic structure compared to the simulation results, and, hence, the maximum PCE was found as ~17.94% for the proposed CeOx/Cs2TiBr6/NPB solar cell.

Optimized electronic structure of a Cu(In,Ga)Se2 solar cell with atomic layer deposited Zn(O,S) buffer layer for high power conversion efficiency

RSC Advances ◽  
2014 ◽  
Vol 4 (53) ◽  
pp. 28111-28118 ◽  
Author(s):  
Gi-Ryung Uhm ◽  
Shin Young Jang ◽  
Yong Han Jeon ◽  
Hee Kyung Yoon ◽  
Hyungtak Seo
Keyword(s):  
Electronic Structure ◽  
Solar Cell ◽  
Power Conversion Efficiency ◽  
Buffer Layer ◽  
Conversion Efficiency ◽  
High Power ◽  
Power Conversion ◽  
Atomic Layer ◽  
Band Alignment ◽  
High Power Conversion Efficiency

The band alignment optimization of a Cu(In,Ga)Se2 solar cell with a Zn(O,S) buffer layer yielded a power conversion efficiency of 16.7%.

scholarly journals Electronic Structure of n-Cycloparaphenylenes Directly Observed by Photoemission Spectroscopy

2021 ◽  
Author(s):  
Kaname Kanai ◽  
Takuya Inoue ◽  
Takaya Furuichi ◽  
Kaito Shinoda ◽  
Takashi Iwahashi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Photoemission Spectroscopy ◽  
Cyclic Structure ◽  
Visible Absorption ◽  
X Ray ◽  
Inverse Photoemission

A series of n-cycloparaphenylenes ([n]CPP) were studied by ultraviolet photoemission, inverse photoemission, ultraviolet-visible absorption, and X-ray photoemission spectroscopy to detect their unique electronic structures. [n]CPP has a cyclic structure in...

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

Electronic structure engineering of single atomic Ru by Ru nanoparticles to enable enhanced activity for alkaline water reduction

2019 ◽  
Vol 7 (33) ◽  
pp. 19531-19538 ◽  
Author(s):  
Qi Hu ◽  
Guomin Li ◽  
Xiaowan Huang ◽  
Ziyu Wang ◽  
Hengpan Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electronic Structures ◽  
Alkaline Water ◽  
Water Reduction ◽  
Ru Nanoparticles ◽  
Enhanced Activity ◽  
Structure Engineering

The electronic structures of single atomic Ru (SA-Ru) were suitably optimized by nearby Ru NPs for boosting the hydrogen evolution reaction (HER) over SA-Ru.

scholarly journals Electronic structure and optical anisotropy in Sr1− Ba FBiS2 (x = 0, 0.25, 0.5, 0.75, 1) based solar cell materials

2020 ◽  
Vol 16 ◽  
pp. 102808
Author(s):  
A. Laref ◽  
R.M. Al-Amer ◽  
Z.A. Alahmed ◽  
S. Laref ◽  
Ishtihadah Islam ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solar Cell ◽  
Optical Anisotropy

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

Electronic structure of secondary phases in Cu-rich CuGaSe2 solar cell devices

2004 ◽  
Vol 85 (17) ◽  
pp. 3755-3757 ◽  
Author(s):  
D. Fuertes Marrón ◽  
Th. Glatzel ◽  
A. Meeder ◽  
Th. Schedel-Niedrig ◽  
S. Sadewasser ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solar Cell ◽  
Secondary Phases

The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion

1966 ◽  
Vol 19 (9) ◽  
pp. 1567 ◽  
Author(s):  
RD Brown ◽  
EK Nunn
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Energy ◽  
Electronic Structures ◽  
Valence Electron ◽  
Bond Orders ◽  
Bond Lengths ◽  
Molecular Orbital Study ◽  
Crystalline Environment ◽  
Asymmetric Stretch

A VESCF molecular-orbital study of the electronic structure of the triiodide anion in its crystalline environment in caesium triiodide and in tetraphenylarsonium triiodide reveals the effect of the lattices upon the electronic structures. The calculated total valence-electron energy as a function of the position of the central iodine nucleus provides an understanding of the observed geometries of the anion in the two crystals. The energy plot also implies that the asymmetric stretch of the triiodide is strongly anharmonic in the crystal. A satisfactory correlation exists between observed iodine : iodine bond lengths and computed bond orders.

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