Band alignment switching and the interaction between neighbouring silicon nanocrystals embedded in a SiC matrix
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, 165429-165435 p.Article in journal (Refereed) Published
We present results from density functional theory of the electronic properties of silicon nanocrystals (Si NCs) embedded in a silicon carbide (SiC) matrix, considering different combinations of various NCs and host matrix sizes. We show that the NC and the host matrix form a type-II band alignment, with the states at the top of the valence band being in the Si NC and the states at the bottom of the conduction band in the host matrix. Moreover, this band alignment can be interchanged with introducing oxygen at the interface. We demonstrate that the charge densities of some valence band states can overlap with the charge densities of the neighbouring NCs. We also demonstrate that this leakage of states is significant when the distance between the neighbouring NCs is less than ~1.6 nm.
Place, publisher, year, edition, pages
2015. Vol. 91, 165429-165435 p.
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-248553DOI: 10.1103/PhysRevB.91.165429ISI: 000353460000007OAI: oai:DiVA.org:uu-248553DiVA: diva2:799874