Results 231 to 240 of about 166,181 (310)

Distinct 2D <i>p</i>(2 × 2) Sn/Cu(111) Superstructure at Low Temperature: Experimental Characterization and DFT Calculations of Its Geometry and Electronic Structure. [PDF]

Nanomaterials (Basel)
Liang X, Luh DA, Cheng CM.
europepmc   +1 more source

Gapless Superconductivity From Extremely Dilute Magnetic Disorder in 2H‐NbSe2‐xSx

Advanced Materials, EarlyView.
We demonstrate that 2H‐NbSe2‐xSx hosts gapless superconductivity at unexpectedly low magnetic impurity concentrations. Combining STM, Bogoliubovde Gennes simulations, DFT, and quasiparticle interference, we comprehensively study the development of gapless behavior and show that SeS substitution reshapes the band structure, enhances nesting, and drives ...
Jose Antonio Moreno, Mercè Roig, Víctor Barrena, Edwin Herrera, Alberto M. Ruiz, Samuel Mañas‐Valero, Antón Fente, Anita Smeets, Jazmín Aragón, Yanina Fasano, Beilun Wu, Maria N. Gastiasoro, Eugenio Coronado, José J. Baldoví, Brian M. Andersen, Isabel Guillamón, Hermann Suderow   +16 more
wiley   +1 more source

Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations. [PDF]

J Chem Theory Comput
Mitoli D, Petrov M, Maul J, Stoll WB, Ruggiero MT, Erba A.   +5 more
europepmc   +1 more source

Lattice‐Matched 2D Template Enables Efficient Cesium Tin Halide Perovskite Solar Cells

Advanced Materials, EarlyView.
Lattice‐matched 2D perovskite PEA2CsSn2I7 templates the out‐of‐plane growth of inorganic 3D γ‐CsSnI3 along the (110) plane, forming highly oriented 2D/3D tin halide perovskite heterostructures. With reduced trap states and mitigated δ‐phase impurities, the CsSnI3‐based solar cells achieve a power conversion efficiency of 15.27% and maintain stable ...
Hongzhe Anna Xu, Dongxu He, Wencai Zhou, Julian A. Steele, Zhiliang Wang, Zitong Wang, Chengxi Zhang, Shanshan Ding, Bowei Zhang, Huiyuan Cheng, Mengmeng Hao, Jiangyu Hang, Can Zheng, Zilong Zheng, Peng Chen, Lianzhou Wang   +15 more
wiley   +1 more source

Microwaved schiff base dialdehyde cellulose-chitosan hydrogels for sustained drug release with DFT calculations. [PDF]

BMC Chem
Tohamy HS.
europepmc   +1 more source

2D MOF with Intrinsic Porosity for Colorimetric Volatile Organic Compounds (VOCs) Detection

Advanced Materials, EarlyView.
An uncommon 2D MOF with intrinsic in‐plane porosity that can be mechanically exfoliated undergoes a distinct and reversible colour change upon exposure to various volatile organic compounds. ABSTRACT In this work, we report an uncommon 2D metal–organic framework (MOF) with intrinsic in‐plane porosity that undergoes a distinct and reversible colour ...
Sergio R. Gamarra, Alberto Fernández‐Alarcón, Joaquín Calbo, Enrique Ortí, Guillermo Mínguez Espallargas   +4 more
wiley   +1 more source

Dissecting the Diverse Reactivity of β-Diketiminate Aluminum(I) Compound towards Azaarenes: Insight From DFT Calculations. [PDF]

Chemistry
Chan KL, Lau PF, Lin Z.
europepmc   +1 more source

Single‐Chromophore Homojunction Organic Solar Cells: A Path to Simplicity and Efficiency

Advanced Materials, EarlyView.
This perspective discusses how the intrinsic optoelectronic properties of organic semiconductors, their molecular packing in the solid‐state, and internal energetic gradients within a device can enable free‐charge carrier generation in homojunction organic solar cells.
Shaun McAnally, Paul L. Burn, Paul E. Shaw   +2 more
wiley   +1 more source

Exploring the Stability and Electronic Properties of Janus TMCSe Monolayers via DFT Calculations. [PDF]

ACS Omega
Campos Ortiz LÁ, Paez Ornelas JI, Alvarado Leal LÁ, Fernández Escamilla HN, Martinez Huerta A, Pérez Tijerina EG, Takeuchi N.   +6 more
europepmc   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source