scholarly journals Computational Study of Halide Perovskite-Derived A2BX6Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability

2017 ◽  
Vol 29 (18) ◽  
pp. 7740-7749 ◽  
Author(s):  
Yao Cai ◽  
Wei Xie ◽  
Hong Ding ◽  
Yan Chen ◽  
Krishnamoorthy Thirumal ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Stability ◽  
Computational Study ◽  
Halide Perovskite ◽  
Chemical Trends

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

2019 ◽  
Author(s):  
Micaela Matta ◽  
Alessandro Pezzella ◽  
Alessandro Troisi
Keyword(s):  
Electronic Structure ◽  
Degrees Of Freedom ◽  
Structural Model ◽  
Computational Study ◽  
Oxidative Polymerization ◽  
Radical Scavenging ◽  
Charge Carriers ◽  
Electronic Charge ◽  
Polymer Semiconductors ◽  
Synthetic Pigments

<div><div><div><p>Eumelanins are a family of natural and synthetic pigments obtained by oxidative polymerization of their natural precursors: 5,6 dihydroxyindole and its 2-carboxy derivative (DHICA). The simultaneous presence of ionic and electronic charge carriers makes these pigments promising materials for applications in bioelectronics. In this computational study we build a structural model of DHICA melanin considering the interplay between its many degrees of freedom, then we examine the electronic structure of representative oligomers. We find that a non-vanishing dipole along the polymer chain sets this system apart from conventional polymer semiconductors, determining its electronic structure, reactivity toward oxidation and localization of the charge carriers. Our work sheds light on previously unnoticed features of DHICA melanin that not only fit well with its radical scavenging and photoprotective properties, but open new perspectives towards understanding and tuning charge transport in this class of materials.<br></p></div></div></div>

Structural Stability of Tin-Lead Halide Perovskite Solar Cells

2020 ◽  
Author(s):  
Laura E. Mundt ◽  
Erin L. Ratcliff ◽  
Jinhui Tong ◽  
Axel Palmstrom ◽  
Kai Zhu ◽  
...  
Keyword(s):  
Solar Cells ◽  
Structural Stability ◽  
Perovskite Solar Cells ◽  
Halide Perovskite ◽  
Lead Halide

scholarly journals Structural stability, electronic structure, mechanical and optical properties of MAX phase ternary Mo2Ga2C, Mo2GaC and Mo3GaC2 carbides

2021 ◽  
Author(s):  
Muhammad Nadeem ◽  
Muhammad Haseeb ◽  
Altaf Hussain ◽  
A. Javed ◽  
Muhammad Amir Rafiq ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Structural Stability ◽  
Max Phase

Mixed Dimethylammonium/Methylammonium Lead Halide Perovskite Single Crystals for Improved Structural Stability and Enhanced Photodetection

2021 ◽  
pp. 2106160
Author(s):  
Aniruddha Ray ◽  
Beatriz Martín‐García ◽  
Anna Moliterni ◽  
Nicola Casati ◽  
Karunakara Moorthy Boopathi ◽  
...  
Keyword(s):  
Single Crystals ◽  
Structural Stability ◽  
Halide Perovskite ◽  
Lead Halide

scholarly journals Structural Stability, Electronic Structure and Mechanical Properties of Li–N–H System

2015 ◽  
Vol 28 (5) ◽  
pp. 550-558
Author(s):  
Ratnavelu Rajeswarapalanichamy ◽  
Manoharan Santhosh ◽  
Ganesapandian Sudhapriyanga ◽  
Shanmugam Kanagaprabha ◽  
Kombaih Iyakutti
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability

scholarly journals First Principles Study of Structural Stability and Electronic Structure of 4d Transition Metal Carbides TMC2 (TM= Ru, Rh, Pd)

2017 ◽  
Vol 02 (01) ◽  
pp. 38-41
Author(s):  
M. Manikandan ◽  
M. Santhosh ◽  
A. Amudhavalli ◽  
R. Rajeswarapalanichamy ◽  
K. Iyakutti
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Structural Stability ◽  
First Principles ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
First Principles Study

scholarly journals Conformational behavior and electronic structure of silylketenes studied with quantum chemical calculations and photoelectron spectroscopy

1997 ◽  
Vol 75 (12) ◽  
pp. 1851-1861 ◽  
Author(s):  
Heidi M. Muchall ◽  
Nick H. Werstiuk ◽  
Jiangong Ma ◽  
Thomas T. Tidwell ◽  
Kuangsen Sung
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Computational Study ◽  
Photoelectron Spectra ◽  
Conformational Behavior ◽  
Torsional Angle ◽  
Orbital Interaction ◽  
Orbital Energies

The He(I) photoelectron spectra of silylketenes (Me3Si)2C=C=O (1), Me5Si2CH=C=O (2), Me2Si(CH=C=O)2 (3), MeSi(CH=C=O)3 (4), (SiMe2CH=C=O)2 (5), and (CH2SiMe2CH=C=O)2 (6) have been recorded and their structures and orbital energies have been calculated by ab initio methods. Orbital energies for disilanes 2 and 5 are strongly dependent on a Si-Si-C-C torsional angle due to σ–π orbital interaction. Comparisons between experimental and simulated spectra show that 2 and 5 prefer conformations in which the Si—Si bond and ketene group(s) are approximately orthogonal (113° and 111°, respectively). Silylalkenes Me5Si2CH=CH2 (7) and (SiMe2CH=CH2)2 (8), which have been included in the computational study, show the same behavior as their corresponding silylketenes. Silylbis- and trisketenes 3–6 do not exhibit π–π interaction of any significance. For Si—Si containing compounds, the best agreement between experimental and computed data was obtained when Becke3LYP/6-31G*//HF/3-21G* was employed. Keywords: conformational behavior, electronic structure, photoelectron spectroscopy, quantum chemical calculations, silylketenes.

Electronic structure and structural stability of (Ba0.75Ae0.25)Fe2As2 (Ae = Li, Na, Rb)

2022 ◽  
pp. 1354013
Author(s):  
JiaJun Wang ◽  
Li Li ◽  
ManFu Wang ◽  
Yao Liang ◽  
HuaLong Tao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Stability

Reply to “Comment on ‘Structural stability and electronic structure for Li3AlH6’ ”

2005 ◽  
Vol 71 (21) ◽  
Author(s):  
P. Vajeeston ◽  
P. Ravindran ◽  
A. Kjekshus ◽  
H. Fjellvåg
Keyword(s):  
Electronic Structure ◽  
Structural Stability
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