scholarly journals The electronic structure and band interface of cesium bismuth iodide on a titania heterostructure using hard X-ray spectroscopy

2018 ◽  
Vol 6 (20) ◽  
pp. 9498-9505 ◽  
Author(s):  
Dibya Phuyal ◽  
Sagar M. Jain ◽  
Bertrand Philippe ◽  
Malin B. Johansson ◽  
Meysam Pazoki ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solar Cells ◽  
X Ray ◽  
Bismuth Iodide ◽  
Alternative Materials

Bismuth halide compounds are a non-toxic alternative materials for solar cells and show promise in devices.

scholarly journals Electronic Structure and Surface Properties of Copper Thiocyanate: A Promising Hole Transport Material for Organic Photovoltaic Cells

Materials ◽  
2020 ◽  
Vol 13 (24) ◽  
pp. 5765
Author(s):  
Bonaventure A. Odeke ◽  
Gyang D. Chung ◽  
Jesutofunmi A. Fajemisin ◽  
Kabir S. Suraj ◽  
Denis K. Tonui ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solar Cells ◽  
Dimethyl Sulfoxide ◽  
Valence Band ◽  
Surface Properties ◽  
Density Functional ◽  
Power Conversion ◽  
Hole Transport ◽  
Excitation Energies ◽  
X Ray

Considering the significance of hexagonal copper thiocyanate (β-CuSCN) in several optoelectronic technologies and applications, it is essential to investigate its electronic structure and surface properties. Herein, we have employed density functional theory (DFT) calculations to characterise the band structure, density of states, and the energy-dependent X-ray photoelectron (XPS) valence band spectra at variable excitation energies of β-CuSCN. The surface properties in the absence and presence of dimethyl sulfoxide (DMSO), a solvent additive for improving perovskite solar cells’ power conversion efficiency, have also been systematically characterised. β-CuSCN is shown to be an indirect band gap material (Eg = 3.68 eV) with the valence band edge demonstrated to change from being dominated by Cu-3d at soft X-ray ionisation photon energies to Cu-3p at hard X-ray ionisation photon energies. The adsorption energy of dimethyl sulfoxide (DMSO) on the (100) and (110) β-CuSCN surfaces is calculated at −1.12 and −0.91 eV, respectively. The presence of DMSO on the surface is shown to have a stabilisation effect, lowering the surface energy and tuning the work function of the β-CuSCN surfaces, which is desirable for organic solar cells to achieve high power conversion efficiencies.

scholarly journals Electronic structure study of the CdS buffer layer in CIGS solar cells by X-ray absorption spectroscopy: Experiment and theory

2016 ◽  
Vol 149 ◽  
pp. 275-283 ◽  
Author(s):  
Craig Schwartz ◽  
Dennis Nordlund ◽  
Tsu-Chien Weng ◽  
Dimosthenis Sokaras ◽  
Lorelle Mansfield ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solar Cells ◽  
Buffer Layer ◽  
Absorption Spectroscopy ◽  
Structure Study ◽  
X Ray ◽  
Spectroscopy Experiment ◽  
Cigs Solar Cells ◽  
X Ray Absorption

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Use of a Method of Small X-Ray Line Shifts to Investigate the Electronic Structure of Crystal Chemical Bonds

1974 ◽  
Vol 113 (6) ◽  
pp. 360 ◽  
Author(s):  
O.M. Sumbaev ◽  
E.V. Petrovich ◽  
Yu.P. Smirnov ◽  
I.M. Band ◽  
Aleksandr I. Smirnov
Keyword(s):  
Electronic Structure ◽  
Crystal Chemical ◽  
Chemical Bonds ◽  
X Ray ◽  
Small X

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 Structural and spectral properties of a non-classical C58 isomer and its fluorinated derivatives in theory

RSC Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 1472-1481
Author(s):  
Xiaoxi Song ◽  
Renfeng Mao ◽  
Ziwei Wang ◽  
Jiayuan Qi
Keyword(s):  
Electronic Structure ◽  
Spectral Properties ◽  
X Ray ◽  
System P ◽  
Fluorinated Derivatives

The X-ray spectra have good isomer dependence and give a comprehensive insight of the electronic structure of the system.

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