Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides
Lattice parameters and electronic properties of <inline-formula><math display="inline"><semantics><mrow><mi>R</mi><msub><mi>E</mi><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub>&l...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-11-01
|
| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/13/21/4997 |
| _version_ | 1797548677264310272 |
|---|---|
| author | Maciej J. Winiarski |
| author_facet | Maciej J. Winiarski |
| author_sort | Maciej J. Winiarski |
| collection | DOAJ |
| description | Lattice parameters and electronic properties of <inline-formula><math display="inline"><semantics><mrow><mi>R</mi><msub><mi>E</mi><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub><msub><mi>A</mi><mi>x</mi></msub></mrow></semantics></math></inline-formula>N alloys, where <i>RE</i> = Sc, Y, Lu and <i>A</i> = Al, Ga, and In, have been derived from first principles. The materials are expected to exhibit a linear decrease in cubic lattice parameters and a tendency to a linear increase in band gaps as a function of composition. These effects are connected with a strong mismatch between ionic radii of the <i>RE</i> and group III elements, which leads to chemical pressure in the mixed <i>RE</i> and group III nitrides. The electronic structures of such systems are complex, i.e., some contributions of the <i>d</i>- and <i>p</i>-type states, coming from <i>RE</i> and <i>A</i> ions, respectively, are present in their valence band regions. The findings discussed in this work may encourage further experimental efforts of band gap engineering in <i>RE</i>-based nitrides via doping with group III elements. |
| first_indexed | 2024-03-10T15:03:05Z |
| format | Article |
| id | doaj.art-653c27c1166645f59572603a73dd3d3f |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T15:03:05Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-653c27c1166645f59572603a73dd3d3f2023-11-20T19:58:16ZengMDPI AGMaterials1996-19442020-11-011321499710.3390/ma13214997Electronic Structure of Rock Salt Alloys of Rare Earth and Group III NitridesMaciej J. Winiarski0Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław, PolandLattice parameters and electronic properties of <inline-formula><math display="inline"><semantics><mrow><mi>R</mi><msub><mi>E</mi><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub><msub><mi>A</mi><mi>x</mi></msub></mrow></semantics></math></inline-formula>N alloys, where <i>RE</i> = Sc, Y, Lu and <i>A</i> = Al, Ga, and In, have been derived from first principles. The materials are expected to exhibit a linear decrease in cubic lattice parameters and a tendency to a linear increase in band gaps as a function of composition. These effects are connected with a strong mismatch between ionic radii of the <i>RE</i> and group III elements, which leads to chemical pressure in the mixed <i>RE</i> and group III nitrides. The electronic structures of such systems are complex, i.e., some contributions of the <i>d</i>- and <i>p</i>-type states, coming from <i>RE</i> and <i>A</i> ions, respectively, are present in their valence band regions. The findings discussed in this work may encourage further experimental efforts of band gap engineering in <i>RE</i>-based nitrides via doping with group III elements.https://www.mdpi.com/1996-1944/13/21/4997nitride semiconductorsband gapcalculations |
| spellingShingle | Maciej J. Winiarski Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides Materials nitride semiconductors band gap calculations |
| title | Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides |
| title_full | Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides |
| title_fullStr | Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides |
| title_full_unstemmed | Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides |
| title_short | Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides |
| title_sort | electronic structure of rock salt alloys of rare earth and group iii nitrides |
| topic | nitride semiconductors band gap calculations |
| url | https://www.mdpi.com/1996-1944/13/21/4997 |
| work_keys_str_mv | AT maciejjwiniarski electronicstructureofrocksaltalloysofrareearthandgroupiiinitrides |