Effect of strain on the electronic and optical properties of Ge–Si dome shaped nanocrystals

文献情報

出版日 2014-12-04

DOI 10.1039/C4CP03711A

インパクトファクター 3.676

著者

Mahesh R. Neupane, Rajib Rahman, Roger K. Lake

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要旨

The effects of strain and confinement on the energy levels and emission spectra of dome-shaped, Ge-core–Si-shell nanocrystals (NCs) with diameters ranging from 5 to 45 nm are investigated with atomistic models. For NCs with base diameters ≥15 nm, the strain-induced increase in the energy gap is ∼100 meV. The increase in the energy gap is primarily the result of the downward shift in the occupied states confined in the Ge core. The fundamental energy gap varies from 960 meV to 550 meV as the NC diameter increases from 5 nm to 45 nm. Confinement and strain break the degeneracy of the lowest excited state and split it into two states separated by a few meV. For the smaller NCs, one of these states can be localized in the Si core and the other state can be in the Si cap. For diameters ≥20 nm, both of these states are localized in the Si cap. The electronic states are calculated using an atomistic sp3d5s* tight-binding model including spin–orbit coupling, and geometry relaxation is performed using a valence force field model.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Effect of strain on the electronic and optical properties of Ge–Si dome shaped nanocrystals

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