Results 181 to 190 of about 655,640 (396)

A New Direction for First-Principles Device Simulations [PDF]

The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For this purpose, a method that combines density functional theory (DFT) and non-equilibrium Green's function (NEGF ...
arxiv   +1 more source

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source

Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3)

Open Chemistry, 2016
To design innovative and novel optical materials with high mobility, two kinds of disubstituted derivatives for mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) with push (EDG)–pull (EWG) substituents have been designed. The structures of mer-
Rao Joshi Laxmikanth, Bhanuprakash Kotamarthi   +1 more
doaj   +1 more source

Mapping Nonsquare and Unevenly Spaced 2-D SLDV Data of an Aircraft Fuselage by Using Spatial DFT-IDFT Techniques [PDF]

, 1996
William Xinzuo Li, L. D. Mitchell, Minfu Lu, Michael L. Neumann   +3 more
openalex   +1 more source

Oxygen Doping Enables Tailored Built‐In Electric Fields in FeOCl/g‐C3N4 Heterojunctions for Enhanced Peroxymonosulfate Activation

Advanced Functional Materials, EarlyView.
Oxygen‐doping modulated g‐C3N4 support enables a strong built‐in electric field (BIEF) in FeOCl‐OCN.This enhanced BIEF induces the rearrangement of Fe(II)/Fe(III) in FeOCl, which subtly improves intermediates adsorption and also reduces the energy barrier of *O production, thereby achieving efficient PMS activation with 1O2 and Fe(IV)= O as the primary
Ying Zeng, Hong Qin, Fuqi Wu, Jing Gao, Wenyang Li, Jiaqi Li, Shengyi Wu, Piao Xu, Cui Lai, Ziwei Wang   +9 more
wiley   +1 more source

Revisiting LaMnO3: A density functional theory study [PDF]

arXiv
Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has been instrumental in providing the treatment of systems such as transition metal oxide. The methodological details of
arxiv  

Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction

Advanced Functional Materials, EarlyView.
This study examines the surface characteristics of AlInP (001), crucial for advanced solar cells and photoelectrochemical devices. Using theoretical modeling and experiments, it identifies how phosphorus‐rich and indium‐rich surfaces create mid‐gap states that pin the Fermi level and influence ultrafast electron dynamics.
Mohammad Amin Zare Pour, Sahar Shekarabi, Isaac Azahel Ruiz Alvarado, Jonathan Diederich, Yuyings Gao, Agnieszka Paszuk, Dominik C. Moritz, Wolfram Jaegermann, Dennis Friedrich, Roel van de Krol, Wolf Gero Schmidt, Thomas Hannappel   +11 more
wiley   +1 more source

<title>DFT beamforming algorithms for space-time-frequency applications</title> [PDF]

, 2000
Domingo Rodrı́guez, Marlene Vargas Solleiro, Yvonne Aviles   +2 more
openalex   +1 more source

Rigid Fluorescent Indacenetetraone‐Based Semiconducting Polymers via Knoevenagel Condensation

Advanced Functional Materials, EarlyView.
New donor–acceptor polymers prepared by Knoevenagel condensation of indacenedithiophene‐ and indacenedifuran‐based aldehydes reveal an exceptionally rigid backbone, which is manifested in the remarkably narrow absorption and emission bands in red to near‐infrared region.
So‐Huei Kang, Pegah Ghamari, Cory Ruchlin, Yuxuan Che, Zhechang He, Quentin Chan, Federico Rosei, Dmytro F. Perepichka   +7 more
wiley   +1 more source

Discovery of an Intrinsic Antiferromagnetic Semiconductor EuSc2Te4 With Magnetism‐Driven Nonlinear Transport

Advanced Functional Materials, EarlyView.
EuSc₂Te₄, an antiferromagnetic semiconductor, exhibits a nonlinear Hall effect (NLHE) characterized by quadratic current–voltage behavior. Combined experimental and theoretical studies reveal that this NLHE is linked to its antiferromagnetism and involves contributions from the quantum metric.
Seng Huat Lee, Yufei Zhao, Noble Gluscevich, Hemian Yi, Zachary Morgan, Huibo Cao, Jahyun Koo, Yu Wang, Jingyang He, Venkatraman Gopalan, Yuanxi Wang, Weiwei Xie, CuiZu Chang, Qiang Zhang, Binghai Yan, Zhiqiang Mao   +15 more
wiley   +1 more source