907 citations
- Agency for Science, Technology and ResearchSG117 papers
- National University of SingaporeSG40 papers
- Nanyang Technological UniversitySG20 papers
- Institute of Materials Research and EngineeringSG9 papers
- Dalian University of TechnologyCN6 papers
- Singapore University of Technology and DesignSG6 papers
- Institute of Metal Superplasticity ProblemsRU5 papers
- Chinese Academy of SciencesCN4 papers
- National Research Tomsk State UniversityRU4 papers
- Russian Academy of SciencesRU4 papers
- Singapore Eye Research InstituteSG4 papers
- Sun Yat-sen UniversityCN4 papers
8 papers · 2 filters
Large Electronic Anisotropy and Enhanced Chemical Activity of Highly Rippled Phosphorene
Andrey A. Kistanov, Yongqing Cai, Kun Zhou +2
We investigate the electronic structure and chemical activity of rippled phosphorene induced by large compressive strains via first-principles calculation. It is found that phospho…
The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene
Andrey A Kistanov, Yongqing Cai, Kun Zhou +2
The poor structural stability of phosphorene in air was commonly ascribed to humidity and oxygen molecules. Recent exfoliation of phosphorene in deoxygenated water promotes the nee…
Mechanical Properties and Failure Behavior of Phosphorene with Grain Boundaries
V. Sorkin, Y. W. Zhang
Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large a…
The Critical Role of Substrate in Stabilizing Phosphorene Nanoflake: A Theoretical Exploration
Junfeng Gao, Gang Zhang, Yong-Wei Zhang
Phosphorene, a new two-dimensional (2D) semiconductor, has received much interest due to its robust direct band gap and high charge mobility. Currently, however, phosphorene can on…
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
G. A. de Wijs, R. Laskowski, P. Blaha +3
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augme…
Phosphorene Edge Reconstruction by Self-Rolling
Junfeng Gao, Xiangjun Liu, Gang Zhang +1
Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identif…