Number of the records: 1
Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory
- 1.
SYSNO ASEP 0549123 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory Author(s) Hladík, Martin (FZU-D) ORCID
Fejfar, Antonín (FZU-D) RID, ORCID, SAI
Vázquez, Héctor (FZU-D) ORCIDNumber of authors 3 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 23, č. 36 (2021), s. 20379-20387Number of pages 9 s. Language eng - English Country GB - United Kingdom Keywords doping ; silicon ; carborane ; electronic structure ; injection barrier ; density functional theory Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects EF16_026/0008382 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) LM2018110 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 000693175500001 EID SCOPUS 85115875836 DOI 10.1039/D1CP01654G Annotation Adsorption of molecular materials with tailored chemical properties represents a new and promising avenue to non-destructively dope silicon. Dithiocarboranes possess large permanent dipoles and readily form stable monolayers on a variety of substrates. Here we use density functional theory to investigate the doping of hydrogen-passivated Si(100) substrates through the adsorption of dithiocarborane molecules. We find that dithiocarboranes can both physisorb and chemisorb on the substrate. Chemisorbed structures arise when a S atom in the molecular linker group replaces a surface H atom. We establish the formation of these Si-molecule bonds and characterize their mechanical and thermal stability. … Our work shows that molecular adsorbates having large electrostatic dipoles are a promising strategy to non-destructively dope semiconductor substrates. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2022 Electronic address https://doi.org/10.1039/D1CP01654G
Number of the records: 1