Electronic structure of nitric acid studied by photoelectron spectroscopy and molecular orbital calculation

1975 ◽  
Vol 71 ◽  
pp. 496 ◽  
Author(s):  
D. Robert Lloyd ◽  
Peter J. Roberts ◽  
Ian H. Hillier
Keyword(s):  
Electronic Structure ◽  
Nitric Acid ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Molecular Orbital Calculation

scholarly journals A Study of Interfacial Electronic Structure at the CuPc/CsPbI2Br Interface

Crystals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 547
Author(s):  
Zengguang Tang ◽  
Liujiang Zhang ◽  
Zhenhuang Su ◽  
Zhen Wang ◽  
Li Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
High Performance ◽  
Energy Gap ◽  
Hole Transport ◽  
Hole Injection ◽  
Band Bending ◽  
Valance Band Maximum ◽  
Interfacial Electronic Structure

In this article, CsPbI2Br perovskite thin films were spin-coated on FTO, on which CuPc was deposited by thermal evaporation. The electronic structure at the CsPbI2Br/CuPc interface was examined during the CuPc deposition by in situ X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) measurements. No downward band bending was resolved at the CsPbI2Br side, whereas there is ~0.23 eV upward band bending as well as a dipole of ~0.08 eV identified at the molecular side. Although the hole injection barrier as indicated by the energy gap from CsPbI2Br valance band maximum (VBM) to CuPc highest occupied molecular orbital (HOMO) was estimated to be ~0.26 eV, favoring hole extraction from CsPbI2Br to CuPc, the electron blocking barrier of ~0.04 eV as indicated by the offset between CsPbI2Br conduction band minimum (CBM) and CuPc lowest unoccupied molecular orbital (LUMO) is too small to efficiently block electron transfer. Therefore, the present experimental study implies that CuPc may not be a promising hole transport material for high-performance solar cells using CsPbI2Br as active layer.

Molecular orbital calculation of the electronic structure of borane carbonyl

1974 ◽  
Vol 96 (7) ◽  
pp. 2024-2029 ◽  
Author(s):  
Shigeko Kato ◽  
Hiroshi Fujimoto ◽  
Shinichi Yamabe ◽  
Kenichi Fukui
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Molecular Orbital Calculation

ChemInform Abstract: MOLECULAR ORBITAL CALCULATION OF THE ELECTRONIC STRUCTURE OF BORANE CARBONYL

1974 ◽  
Vol 5 (24) ◽  
pp. no-no
Author(s):  
SHIGEKI KATO ◽  
HIROSHI FUJIMOTO ◽  
SHINICHI YAMABE ◽  
KENICHI FUKUI
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Molecular Orbital Calculation
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