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Phosphorene Nanoribbons, Phosphorus Nanotubes, and van der Waals Multilayers
We perform a comprehensive first-principles study of the electronic properties of phosphorene nanoribbons, phosphorus nanotubes, multilayer phosphorene sheets, and heterobilayers of phosphorene and…
Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells.
The power conversion efficiency is predicted to be ∼18 or 16% with AA- or AB-stacked bilayer phosphorene, higher than reported efficiencies of the state-of-the-art trilayer graphene/transition metal dichalcogenide solar cells.
Coexistence and transition between Cassie and Wenzel state on pillared hydrophobic surface
- T. Koishi, K. Yasuoka, S. Fujikawa, T. Ebisuzaki, X. Zeng
- PhysicsProceedings of the National Academy of Sciences
- 26 May 2009
Large-scale molecular dynamics simulation of transition between Wenzel state and Cassie state of water droplets on a periodic nanopillared hydrophobic surface and free-energy barrier separating the Wenzel andCassie state is shown.
Cesium Titanium(IV) Bromide Thin Films Based Stable Lead-free Perovskite Solar Cells
Evidence of hollow golden cages.
- S. Bulusu, Xi Li, Lai‐Sheng Wang, X. Zeng
- BiologyProceedings of the National Academy of Sciences…
- 30 May 2006
The fullerenes are the first "free-standing" elemental hollow cages identified by spectroscopy experiments and synthesized in the bulk. Here, we report experimental and theoretical evidence of hollow…
Formation of HONO from the NH3-promoted hydrolysis of NO2 dimers in the atmosphere
- Lei Li, Z. Duan, X. Zeng
- Chemistry, Environmental ScienceProceedings of the National Academy of Sciences
- 25 June 2018
This study shows a reaction route for the formation of HONO species from the NH3-promoted hydrolysis of a NO2 dimer (ONONO2), which entails a low free-energy barrier of 0.5 kcal/mol at room temperature, and shows that the entropic contribution is important in the mechanism by which NH3 promotes HONSO formation.
Highly stable and efficient all-inorganic lead-free perovskite solar cells with native-oxide passivation
The native-oxide passivation approach reported here represents an alternate avenue for boosting the efficiency and stability of lead-free PSCs, and develops inorganic cesium tin and germanium mixed-cation perovskites that show high operational stability and efficiency over 7%.
Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications
The possibility of lead (Pb) contamination and the volatility of the organic cations in the prevailing Pb-based organic-inorganic perovskite (HP) light absorbers are the two key issues of concern in…
Strain-dependent electronic and magnetic properties of MoS2 monolayer, bilayer, nanoribbons and nanotubes.
- P. Lu, Xiaojun Wu, Wanlin Guo, X. Zeng
- Materials SciencePhysical chemistry chemical physics : PCCP
- 29 August 2012
The strain induced change in projected orbitals energy of Mo and the coupling between the Mo atom d orbital and the S atom p orbital are analyzed to explain the strong strain effect on the band gap and magnetic properties.
Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes.
- B. Kiran, S. Bulusu, Hua‐Jin Zhai, S. Yoo, X. Zeng, Lai‐Sheng Wang
- Physics, ChemistryProceedings of the National Academy of Sciences…
- 25 January 2005
The 2D- to-3D structural transition observed at B20, reminiscent of the ring-to-fullerene transition at C20 in carbon clusters, suggests it may be considered as the embryo of the thinnest single-walled boron nanotubes.