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The electronic and structural properties of Mo(100)/GaAs(100) interfaces and Mo diffusion into GaAs are explored using first principle calculations. Our results show that the interface undergoes substantial atomic rearrangement with respect to the bulk structures and the bilayer of the GaAs adjacent to the interface becomes conducting. We study the n-type Schottky barrier height's dependence on Mo interdiffusion in the GaAs, with values ranging from ∼0.9eV to ∼1.39eV. This range is caused by the diffusants acting as additional n-type doping at the surface and their interaction with the metal-induced gap states.S.P.H. was supported by the EPSRC Grant No. EP/I009973/1, P.V.S. was supported by the Royal Society. Access to the HECToR high-performance computing facility was made available via our membership of the UK's HPC Materials Chemistry Consortium, which was funded by EPSRC (EP/F067496)

Effect of metal intermixing on the Schottky barriers of Mo(100)/GaAs(100) interfaces