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RESEARCH PRODUCT
Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles calculations
Guido RomaGuido RomaClaudia FelserJanos KissHossein Mirhosseinisubject
010302 applied physicsMaterials science[PHYS.NUCL]Physics [physics]/Nuclear Theory [nucl-th]Schottky barriercu(InDopingMetals and Alloys02 engineering and technologySurfaces and InterfacesInterface[PHYS.NEXP]Physics [physics]/Nuclear Experiment [nucl-ex]021001 nanoscience & nanotechnology01 natural sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCrystallographyGa)Se 2MoSe2/Mo(110)Lattice (order)0103 physical sciencesMaterials ChemistryThin film solar cellThin-film solar cell0210 nano-technologySchottky barrierdescription
Abstract We report on first-principles calculations of the properties of the MoSe2/Mo(110) interface. Due to mismatch between the lattice parameters of the two structures, different patterns can form at the interface. We have studied the formation energy and the band alignment of six patterns for the MoSe2 (0001)/Mo(110) interface and one pattern for the MoSe2 (11 2 0)/Mo(110) interface. The MoSe2 (11 2 0)/Mo(110) interface is more stable than the MoSe 2 (0001)/Mo(110) interface and in contrast to MoSe2 (0001)/Mo(110), no Schottky barrier forms at MoSe2 (11 2 0)/Mo(110). Doping with Na modifies the band alignment at the interfaces. The Schottky barrier height decreases, provided that a Na atom occupies a Mo atom site in MoSe2 films.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-05-01 |