Electronic Structure and Band Gaps in Cationic Heterocyclic Oligomers. Multidimensional Analysis of the Interplay of Heteroatoms, Substituents, Molecular Length, and Charge on Redox and Transparency Characteristics

2005 ◽  
Vol 109 (8) ◽  
pp. 3126-3138 ◽  
Author(s):  
Geoffrey R. Hutchison ◽  
Mark A. Ratner ◽  
Tobin J. Marks
Keyword(s):  
Electronic Structure ◽  
Multidimensional Analysis ◽  
Band Gaps ◽  
Molecular Length

Ab initio study of the electronic structure and band gaps of Eu-doped LaSi3N5 phosphors: A role of oxygen atom

2015 ◽  
Vol 35 (12) ◽  
pp. 3249-3253 ◽  
Author(s):  
Ismail A.M. Ibrahim ◽  
Zoltán Lenčéš ◽  
Lubomir Benco ◽  
Pavol Šajgalík
Keyword(s):  
Electronic Structure ◽  
Oxygen Atom ◽  
Ab Initio ◽  
Band Gaps ◽  
Ab Initio Study

Regulatory band gap of vacancy at the B sites in CH3NH3Pb1−xI3 perovskite

2016 ◽  
Vol 30 (23) ◽  
pp. 1650294 ◽  
Author(s):  
D. H. Ji ◽  
X. J. Xiao ◽  
C. M. Zhang ◽  
X. L. Li ◽  
M. Z. Hu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Cell Volume ◽  
Large Degree ◽  
Band Gaps ◽  
Absorption Peak ◽  
Additional Absorption ◽  
Cubic Structure

The structure, electronic structure, states density and optics properties of the orthorhombic CH3NH3Pb[Formula: see text]I3 perovskite with vacancy at the B sites are calculated by the CASTEP program. The calculated results indicate that the cell volume shrinks with the content of vacancy at the B sites increasing, and the structure has the large degree of distortion from the cubic structure. The band gaps are 1.656, 1.750, 3.077, 3.256 and 4.76 eV, corresponding to [Formula: see text], 0.25, 0.50, 0.75 and 1.00, respectively. As an application, the additional absorption peak can be obtained by CH3NH3Pb[Formula: see text]I3 perovskite doped vacancy at the B sites.

The electronic structure and superexchange interactions in transition-metal compounds

1987 ◽  
Vol 65 (10) ◽  
pp. 1262-1271 ◽  
Author(s):  
J. Zaanen ◽  
G. A. Sawatzky
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Transition Metal ◽  
Theoretical Calculations ◽  
Transition Metal Compounds ◽  
Band Gaps ◽  
Transfer Energy ◽  
Metal Compounds ◽  
Comparison With Experiment ◽  
Charge Transfer Energy

In this paper, we discuss the electronic structure of transition-metal compounds in light of a new theoretical approach using an Anderson impurity Hamiltonian. We arrive at conclusions concerning the magnitude of parameters such as the d–d Coulomb interaction (U) and the charge-transfer energy (Δ) for the transition-metal monoxides, based on theoretical calculations of the band gaps, the optical spectra, photoelectron and inverse-photoelectron spectral shapes, and comparison with experiment. We find that both Δ and U are large but comparable in magnitude.We discuss the implications for superexchange interactions and show that the observed trends in the Néel temperatures are now well described, whereas the traditional Anderson approach gave a qualitatively different trend.

scholarly journals Band gaps and electronic structure of transition-metal compounds

1985 ◽  
Vol 55 (4) ◽  
pp. 418-421 ◽  
Author(s):  
J. Zaanen ◽  
G. A. Sawatzky ◽  
J. W. Allen
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metal Compounds ◽  
Band Gaps ◽  
Metal Compounds

scholarly journals Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2002
Author(s):  
Yanmin Yang ◽  
Kehua Zhong ◽  
Guigui Xu ◽  
Jian-Min Zhang ◽  
Zhigao Huang
Keyword(s):  
Electronic Structure ◽  
Carrier Concentration ◽  
First Principles ◽  
Bond Angle ◽  
Charge Carrier Concentration ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Potential Mechanism ◽  
Plane Anisotropy ◽  
External Strain

Electronic structure and corresponding electrical properties of PbPdO2 and PbPd0.75Co0.25O2 ultrathin slabs with (002) preferred orientation were systematically investigated using first-principles calculations. The calculated results revealed the strain induced evidently the changes of band structure and carrier concentration in both slabs. It was also found that PbPdO2 and PbPd0.75Co0.25O2 ultrathin slabs exhibited evident differences in the external strain dependence of the band gap and charge carrier concentration, which was strongly dependent on bond angle and bond length induced by in-plane anisotropy strain. Interestingly, the carrier concentration of the PbPd0.75Co0.25O2 slab could increase up to 5–6 orders of magnitude with the help of external strain, which could explain the potential mechanism behind the observed colossal strain-induced electrical behaviors. This work demonstrated that the influence of the doping effect in the case of PbPdO2 could be a potentially fruitful approach for the development of promising piezoresistive materials.

Europium-Doped LaSi3N5 Ternary Nitride: Synthesis, Spectroscopy, Computed Electronic Structure and Band Gaps

2011 ◽  
Vol 94 (12) ◽  
pp. 4345-4351 ◽  
Author(s):  
Ľubomír Benco ◽  
Zoltán Lenčéš ◽  
Pavol Šajgalík ◽  
Eduard Jáné ◽  
Dušan Velič
Keyword(s):  
Electronic Structure ◽  
Band Gaps ◽  
Ternary Nitride

A new MaterialGo database and its comparison with other high-throughput electronic structure databases for their predicted energy band gaps

2019 ◽  
Vol 62 (8) ◽  
pp. 1423-1430 ◽  
Author(s):  
JianShu Jie ◽  
MouYi Weng ◽  
ShunNing Li ◽  
Dong Chen ◽  
ShuCheng Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Throughput ◽  
Energy Band ◽  
Band Gaps ◽  
Structure Databases

scholarly journals Probing the Electronic Structure of Bulk Water at the Molecular Length Scale with Angle-Resolved Photoelectron Spectroscopy

2020 ◽  
Vol 11 (13) ◽  
pp. 5162-5170 ◽  
Author(s):  
Samer Gozem ◽  
Robert Seidel ◽  
Uwe Hergenhahn ◽  
Evgeny Lugovoy ◽  
Bernd Abel ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Bulk Water ◽  
Length Scale ◽  
Molecular Length
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