Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (H 2 SO 4 ) 3

Kurfman, Luke A.; Odbadrakh, Tuguldur T.; Shields, George C.

doi:10.1021/acs.jpca.1c00872

Valence band offsets for SiO 2 deposited by Atomic Layer Deposition on α -(Al x Ga 1-x ) 2 O 3 alloys with x = 0.26–0.74 were measured by X-ray Photoelectron Spectroscopy. The samples were grown with a continuous composition spread to enable investigations of the band alignment as a function of the alloy composition. From measurement of the core levels in the alloys, the bandgaps were determined to range from 5.8 eV (x = 0.26) to 7 eV (x = 0.74). These are consistent with previous measurements by transmission spectroscopy. The valence band offsets of SiO 2 with these alloys of different composition were, respectively, were −1.2 eV for x = 0.26, −0.2 eV for x = 0.42, 0.2 eV for x = 0.58 and 0.4 eV for x = 0.74. All of these band offsets are too low for most device applications. Given the bandgap of the SiO 2 was 8.7 eV, this led to conduction band offsets of 4.1 eV (x = 0.26) to 1.3 eV (x = 0.74). The band alignments were of the desired nested configuration for x > 0.5, but at lower Al contents the conduction band offsets were negative, with a staggered band alignment. This shows the challenge of finding appropriate dielectrics for this ultra-wide bandgap semiconductor system.

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