Results 101 to 110 of about 5,131 (236)

A new type of charged defect in amorphous chalcogenides

, 2004
We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously proposed to exist in chalcogenide glasses, a novel defect pair, [As4]--[S3]+
A. Feltz, A. Kokalj, G. Natarajan, M. North, S. I. Simdyankin, S. R. Elliott, S. I. Simdyankin, T. A. Niehaus, Th. Frauenheim   +8 more
core   +1 more source

Room Temperature Wafer‐Scale Synthesis of Highly Transparent and Conductive p‐Type Sulfur‐Doped Copper Iodide

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Wafer‐scale, room temperature synthesis of S‐doped CuI achieves high‐performance transparent p‐type electrodes. Pre‐doping enables precise control of crystallinity and hole density, yielding 86% transmittance and 75 Ω sq−1 sheet resistance. A record‐high figure of merit of 95 000 MΩ−1 and excellent flexibility across diverse substrates are demonstrated.
Sungsan Kang, Taehun Kim, Min Jung, Jinhyeok Pyo, Sohyeon Park, Seonyou Park, Junsung Byeon, Hui Gu Lee, Jin Pyo Hong, Sung‐Tae Lee, Minseok Kim, Hyoungsoon Lee, SeungNam Cha, Sangyeon Pak   +13 more
wiley   +1 more source

Growth mechanism of Pb0.9Cd0.1Te: Pb thin films prepared by PVD technique

Nano Express
The complex surface morphology, defect subsystem and an ab initio model study of Pb _1-x Cd _x Te thin films deposited on mica-muscovite substrates by PVD technology are presented in this paper.
Tetiana Mazur, Bohdana Naidych, Rostyslav Yavorskyi, Oksana Holovata, Taras Parashchuk, Oksana Zamurujeva, Orest Voznyak, Lyubomyr Nykyruy   +7 more
doaj   +1 more source

Intramolecular Matere Bonds in Isostructural Rubidium (18‐Crown‐6) Pertechnetate and Perrhenate Dimers

European Journal of Inorganic Chemistry, EarlyView.
Two rubidium cations that are not fully encapsulated by 18‐crown‐6 are bridged by two pertechnetate units to form a dimer. These two pertechnetate units are nearly linearly aligned to each other to form Matere bonds (MaBs), a type of noncovalent σ‐hole interaction.
Clarence Yong, Sergi Burguera, Dennis Grödler, Christoph Lenting, Hakim Ibrahim, Mathias S. Wickleder, Antonio Frontera, Erik Strub   +7 more
wiley   +1 more source

First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications

Results in Physics
The structural, electronic, optical, elastic, and thermoelectric properties of Li2X (X = S, Se, Te) chalcogenides were systematically investigated using density functional theory.
Muhammad Uzair, Rajwali Khan, Ayesha Nawab, Asim Sajjad, Sohail Mumtaz, Nourreddine Sfina, Vineet Tirth, Ali Algahtani, M.D. Alshahrani, Salma Alshehri, Mudasser Husain, Nasir Rahman   +11 more
doaj   +1 more source

Band-theoretical prediction of magnetic anisotropy in uranium monochalcogenides

, 2000
Magnetic anisotropy of uranium monochalcogenides, US, USe and UTe, is studied by means of fully-relativistic spin-polarized band structure calculations within the local spin-density approximation.
B. Reihl, B. T. Thole, C. Y. Huang, D. L. Tillwick, F. A. Wedgwood, G. H. Lander, H. J. F. Jansen, H. Miyazawa, H. Rudigier, H. Yamagami, J. M. Soler, J. Schoenes, J. Trygg, K. Iwashita, L. Severin, M. Blume, M. S. S. Brooks, P. Carra, P. E. Blöchl, T. Kraft, T. Shishidou, Tamio Oguchi, Tatsuya Shishidou   +22 more
core   +1 more source

Phosphoryl Halogen and Hydrogen Bonding Controls the Solid‐State Structures of Aryl Halide‐Containing Phosphonates

European Journal of Inorganic Chemistry, EarlyView.
Intramolecular (RO)2PO→Halogen interaction versus intermolecular (RO)2PO···HOH hydrogen bonds. Although the O···I distance is shorter than the sum of the van der Waals radii of the atoms involved, there is no covalency involved in this interaction.
David Mross, Paweł Horeglad, Bastian Grabe, Wolf Hiller, Vito Lippolis, Massimiliano Arca, Klaus Jurkschat   +6 more
wiley   +1 more source

Heteroatom location‐ and orientation mode‐dependent reverse intersystem crossing rate in multiple resonance emitters

FlexMat, EarlyView.
By constructing two pairs of isomers with different heteroatom anchoring positions, the relationship between heteroatom location and orientation mode and reverse intersystem crossing rate constant (kRISC) in multiple resonance (MR) emitters is systematically investigated.
Tingting Huang, Yincai Xu, Yupei Qu, Xinliang Cai, Jinbei Wei, Yue Wang   +5 more
wiley   +1 more source

Unraveling the secrets of molecular and electronic structures of [Fe(CO)4(GeX)]: A DFT study

Chemical Physics Impact
The axial, as well as the equatorial forms of [Fe(CO)4(GeX); where X represents chalcogens], were examined using DFT quantum simulations with the B3LYP level of theory.
Selvaraj Immanuel, Arivalagan Abimathi, S. Manivarman, Rajendran Rajaram, Chinnappan Adaikalaraj, Francisxavier Paularokiadoss, Thayalaraj Christopher Jeyakumar   +6 more
doaj   +1 more source

Isolation and Structural Characterization of Se‐Hügerschoff Intermediates Derived From 4‐Bromoaniline

Journal of Heterocyclic Chemistry, EarlyView.
Isolation and characterization of Se‐brominated Hügerschoff intermediates enable structural and mechanistic insight into seleno‐Hügerschoff cyclization to 2‐aminobenzoselenazoles. ABSTRACT A brominated intermediate within the Hügerschoff reaction has long been postulated but never directly observed.
Adam W. E. Stewart, Tom Fellows, Lucy Li, Craig J. Morton, Glen P. Carter, Jonathan M. White   +5 more
wiley   +1 more source