Exact calculation of single-electron states in Si-nanocrystal embedded in SiO2
Nguyen Hong Quang, Tran The Trung, Johann See, Philippe Dollfus
Abstract
We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot radius, confinement barrier potential and barrier-to-dot electron mass ratio on the electronic structure is investigated in detail. The results show that the energy structure shifts down from some tens to some hundreds meV compared to that obtained in the simplified model where the change in effective mass is neglected. Our exact single-electron calculation is finally used to verify the accuracy of the results obtained from a numerical approximate method developed to treat many-electron systems.
Create a lesson
Related papers
Necessary conditions for benchmarking next-generation AI in materials discovery
Daniel E Widdowson, Tatiana V Kurlina, Olga D Anosova et al.
Doubly Metastable Synthesis for Accelerated Quantum Materials Discovery
Kyuho Lee, Berit H. Goodge, Soonhyun Kwon et al.
Phononic Frequency Combs in Twisted Bilayer Transition Metal Dichalcogenide Heterostructures from First Principles
Naman Arora, Adarsh Ganesan
Improved screening of doped ZrO2 catalysts for CO2 hydrogenation from graph-based machine learning
Karsten Walz Jensen, Mie Andersen, Raffaele Cheula
Dislocation mediated twin boundary faceting in β-Sn
John Israel, Ian Chesser, Khanh Dang et al.
Ferroelectric Domain-Wall Motion, Stability, and Frequency Responses under Different Screening-Charge Conservation Laws
Sergei V. Kalinin