Ab initio calculation of band alignment of epitaxial La<sub>2</sub>O<sub>3</sub> on Si(111) substrate
By means of plane wave pseudopotential method we have studied the electronic properties of the heterostructure formed by an high dielectric constant (<em>k</em>) oxide, the hexagonal La<sub>2</sub>O<sub>3</sub> epitaxially grown with (0001)-orientation on Si (111)...
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| Format: | Article |
| Language: | English |
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AIMS Press
2015-08-01
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| Series: | AIMS Materials Science |
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| Online Access: | http://www.aimspress.com/Materials/article/404/fulltext.html |
| _version_ | 1818553995279466496 |
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| author | Alberto Debernardi |
| author_facet | Alberto Debernardi |
| author_sort | Alberto Debernardi |
| collection | DOAJ |
| description | By means of plane wave pseudopotential method we have studied the electronic properties of the heterostructure formed by an high dielectric constant (<em>k</em>) oxide, the hexagonal La<sub>2</sub>O<sub>3</sub> epitaxially grown with (0001)-orientation on Si (111) substrate. We found that for La<sub>2</sub>O<sub>3</sub> 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 <em>δ</em>-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. |
| first_indexed | 2024-12-12T09:33:16Z |
| format | Article |
| id | doaj.art-b8dcba41f00a43ff8a664273d74b5e24 |
| institution | Directory Open Access Journal |
| issn | 2372-0484 |
| language | English |
| last_indexed | 2024-12-12T09:33:16Z |
| publishDate | 2015-08-01 |
| publisher | AIMS Press |
| record_format | Article |
| series | AIMS Materials Science |
| spelling | doaj.art-b8dcba41f00a43ff8a664273d74b5e242022-12-22T00:28:48ZengAIMS PressAIMS Materials Science2372-04842015-08-012327929310.3934/matersci.2015.3.279201503279Ab initio calculation of band alignment of epitaxial La<sub>2</sub>O<sub>3</sub> on Si(111) substrateAlberto Debernardi0CNR-IMM, ss Agrate Brianza, via C. Olivetti 2, I-20864, Agrate Brianza, Italy, European UnionBy means of plane wave pseudopotential method we have studied the electronic properties of the heterostructure formed by an high dielectric constant (<em>k</em>) oxide, the hexagonal La<sub>2</sub>O<sub>3</sub> epitaxially grown with (0001)-orientation on Si (111) substrate. We found that for La<sub>2</sub>O<sub>3</sub> 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 <em>δ</em>-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.http://www.aimspress.com/Materials/article/404/fulltext.htmlHigh-<i>k</i> OxidesLanthanaBand-engineeringultra-scaled CMOSab initio simulation |
| spellingShingle | Alberto Debernardi Ab initio calculation of band alignment of epitaxial La<sub>2</sub>O<sub>3</sub> on Si(111) substrate AIMS Materials Science High-<i>k</i> Oxides Lanthana Band-engineering ultra-scaled CMOS ab initio simulation |
| title | Ab initio calculation of band alignment of epitaxial La<sub>2</sub>O<sub>3</sub> on Si(111) substrate |
| title_full | Ab initio calculation of band alignment of epitaxial La<sub>2</sub>O<sub>3</sub> on Si(111) substrate |
| title_fullStr | Ab initio calculation of band alignment of epitaxial La<sub>2</sub>O<sub>3</sub> on Si(111) substrate |
| title_full_unstemmed | Ab initio calculation of band alignment of epitaxial La<sub>2</sub>O<sub>3</sub> on Si(111) substrate |
| title_short | Ab initio calculation of band alignment of epitaxial La<sub>2</sub>O<sub>3</sub> on Si(111) substrate |
| title_sort | ab initio calculation of band alignment of epitaxial la sub 2 sub o sub 3 sub on si 111 substrate |
| topic | High-<i>k</i> Oxides Lanthana Band-engineering ultra-scaled CMOS ab initio simulation |
| url | http://www.aimspress.com/Materials/article/404/fulltext.html |
| work_keys_str_mv | AT albertodebernardi abinitiocalculationofbandalignmentofepitaxiallasub2subosub3subonsi111substrate |