Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory

0549123 - FZÚ 2022 RIV GB eng J - Journal Article
Hladík, Martin - Fejfar, Antonín - Vázquez, Héctor
Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory.
Physical Chemistry Chemical Physics. Roč. 23, č. 36 (2021), s. 20379-20387. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT EF16_026/0008382; GA MŠMT LM2018110
Grant - others:Ministerstvo školství, mládeže a tělovýchovy - GA MŠk(CZ) CZ.02.1.01/0.0/0.0/16_026/0008382
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : doping * silicon * carborane * electronic structure * injection barrier * density functional theory
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.945, year: 2021
Method of publishing: Limited access
https://doi.org/10.1039/D1CP01654G

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.
Permanent Link: http://hdl.handle.net/11104/0325148