Published 2016 | Version v1
Journal article Metadata-only

Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles calculations

Creators

  • 1. Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg University, 55122 Mainz, (Germany)
  • 2. Max-Planck-Institut fur Chemische Physik fester Stoffe, 01187 Dresden, (Germany)
  • 3. CEA, DEN, Service de Recherches de Metallurgie Physique, Universite Paris-Saclay, F-91191 Gif sur Yvette, (France)

Description

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 (1120)/Mo(110) interface. The MoSe2 (1120)/Mo(110) interface is more stable than the MoSe2 (0001)/Mo(110) interface and in contrast to MoSe2 (0001)/Mo(110), no Schottky barrier forms at MoSe2 (1120)/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. (authors)

Availability note (English)

Available from doi: http://dx.doi.org/10.1016/j.tsf.2016.03.053

Additional details

Identifiers

DOI
10.1016/j.tsf.2016.03.053;

Publishing Information

Journal Title
Thin Solid Films
Journal Volume
606
Journal Page Range
p. 143-147
ISSN
0040-6090

INIS

Country of Publication
Netherlands
Country of Input or Organization
France
INIS RN
50037621
Subject category
S36: MATERIALS SCIENCE; S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
CRYSTAL DOPING; FORMATION HEAT; INTERFACES; LATTICE PARAMETERS; MOLYBDENUM SELENIDES; SCHOTTKY BARRIER SOLAR CELLS; SODIUM; THIN FILMS
Descriptors DEC
ALKALI METALS; CHALCOGENIDES; DIRECT ENERGY CONVERTERS; ELEMENTS; ENTHALPY; EQUIPMENT; FILMS; METALS; MOLYBDENUM COMPOUNDS; PHOTOELECTRIC CELLS; PHOTOVOLTAIC CELLS; PHYSICAL PROPERTIES; REACTION HEAT; REFRACTORY METAL COMPOUNDS; SELENIDES; SELENIUM COMPOUNDS; SOLAR CELLS; SOLAR EQUIPMENT; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENT COMPOUNDS

Optional Information

Notes
42 refs.