Journal
JOURNAL OF APPLIED PHYSICS
Volume 130, Issue 6, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0056798
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Funding
- COMETE project (COnception in silico de Materiaux pour l'EnvironmenT et l'Energie) - European Union under the program FEDER-FSE Lorraine et Massif des Vosges
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The properties of these two-dimensional quaternary compounds are suitable for water splitting, their heterostructures facilitate efficient electron-hole separation, and graphene heterostructures with these compounds exhibit a p-type nature.
The properties of the two dimensional quaternary compounds AgScP2Se6, AgBiP2Se6, CuBiP2Se6, and CuInP2S6 and the corresponding van der Waals heterostructures are studied using density functional theory. These compounds are dynamically stable, their electronic bandgaps range from 2.13 to 2.68 eV, and the positions of their band edges are suitable for their use for water splitting. Among the different heterostructures made from these monolayers, it is demonstrated that AgBiP2Se6/AgScP2Se6 and AgBiP2Se6/CuBiP2Se6 are type II heterostructures, which allow an efficient electron-hole separation. Then, we studied the electronic properties of the graphene/quaternary-2Dcompound heterostructures: a shift of the graphene Dirac-point above the Fermi level is observed, which corresponds to a p-type heterostructure. Overall, this family of materials appears to be very promising for optical and electronic applications. Published under an exclusive license by AIP Publishing.
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