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Ab initio calculation of band alignment of epitaxial La2O3 on Si(111) substrate

  • Received: 20 May 2015 Accepted: 17 August 2015 Published: 31 August 2015
  • By means of plane wave pseudopotential method we have studied the electronic properties of the heterostructure formed by an high dielectric constant (k) oxide, the hexagonal La2O3 epitaxially grown with (0001)-orientation on Si (111) substrate. We found that for La2O3 both the dielectric constant along the growth direction and the band gap are larger in the epitaxial film than in the bulk. By super-cell techniques we have computed the band alignment of the junction finding a valence band offset and a conduction band offset of ~1.6 eV and ~1.7 eV respectively. We demonstrate that the band alignment can be engineered by δ-doping the interface: our simulations show that, by doping the interface with S or Se monolayer, the valence (conduction) band offset increases (decreases) of about 0.5 eV without the formation of spurious electronic states in the semiconductor band-gap. The simulation of the critical thickness of pseudomorphic Lanthana film complete the work. Our results are relevant for the realization of a new generation of devices based on ultra-scaled complementary metal oxides semiconductors (CMOS) technology.

    Citation: Alberto Debernardi. Ab initio calculation of band alignment of epitaxial La2O3 on Si(111) substrate[J]. AIMS Materials Science, 2015, 2(3): 279-293. doi: 10.3934/matersci.2015.3.279

    Related Papers:

  • By means of plane wave pseudopotential method we have studied the electronic properties of the heterostructure formed by an high dielectric constant (k) oxide, the hexagonal La2O3 epitaxially grown with (0001)-orientation on Si (111) substrate. We found that for La2O3 both the dielectric constant along the growth direction and the band gap are larger in the epitaxial film than in the bulk. By super-cell techniques we have computed the band alignment of the junction finding a valence band offset and a conduction band offset of ~1.6 eV and ~1.7 eV respectively. We demonstrate that the band alignment can be engineered by δ-doping the interface: our simulations show that, by doping the interface with S or Se monolayer, the valence (conduction) band offset increases (decreases) of about 0.5 eV without the formation of spurious electronic states in the semiconductor band-gap. The simulation of the critical thickness of pseudomorphic Lanthana film complete the work. Our results are relevant for the realization of a new generation of devices based on ultra-scaled complementary metal oxides semiconductors (CMOS) technology.


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