Nanostructures for solar cells: controlling the surface electronic properties by monolayers of carborane molecules

0581627 - FZÚ 2024 CZ eng D - Dizertace
Hladík, Martin
Nanostructures for solar cells: controlling the surface electronic properties by monolayers of carborane molecules.
Univerzita Karlova, Matematicko-fyzikální fakulta. Obhájeno: Univerzita Karlova, Matematicko-fyzikální fakulta. 21.11.2023. - Praha: Univerzita Karlova, Matematicko-fyzikální fakulta, 2023. 124 s.
Grant CEP: GA MŠMT LM2023051; GA MŠMT EF16_026/0008382; GA MŠMT LM2018110; GA TA ČR TH02020628; GA ČR(CZ) GJ17-27338Y; GA MŠMT(CZ) EF16_019/0000760; GA ČR GA19-23702S
Grant ostatní: Ministerstvo školství, mládeže a tělovýchovy - GA MŠk(CZ) CZ.02.1.01/0.0/0.0/16_026/0008382; OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institucionální podpora: RVO:68378271
Klíčová slova: surface transfer doping * work function * silicon-carboranedithiol junction * self-assembled monolayer * van der Waals density functional theory
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
https://dspace.cuni.cz/handle/20.500.11956/187120

Doped layers of crystalline silicon are currently the main driver of conventional photovoltaic devices. Direct introduction of group III and V atoms into the silicon matrix is still the mainstream of mass production of doped silicon. In this thesis, we are interested in non-invasive ways of doping of silicon wafers through the adsorption of molecules with a large intrinsic dipole moment on the semiconductor surface. These molecules, namely carboranedithiols, create a self-assembled monolayer accompanied by the surface dipole formation. In order to stabilise the dipole layer, an interfacial charge transfer can occur between the adsorbate and the substrate, modifying the density of accumulated charge carriers just below the silicon surface. These are the fundamental features of the surface transfer doping of the silicon substrate where we employ the carboranedithiol molecules as mediators of adsorbing dipole layer. Regarding the structure of the thesis, we first test the carboranedithiol molecules on gold, and then we move on to the issue of silicon-molecule junctions. We characterise the geometry and the electronic properties of the carboranedithiol molecules on both of these substrates by means of atomistic simulations based on a density functional theory.
Trvalý link: https://hdl.handle.net/11104/0349736