Natural band alignment of MgO1−xSx alloys
We have calculated formation enthalpies, bandgaps, and natural band alignment for MgO1−xSx alloys by first-principles calculation based on density functional theory. The calculated formation enthalpies show that the MgO1−xSx alloys exhibit a large miscibility gap, and a metastable region was found t...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-05-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0141199 |
| _version_ | 1827892670104600576 |
|---|---|
| author | Yuichi Ota Kentaro Kaneko Takeyoshi Onuma Shizuo Fujita |
| author_facet | Yuichi Ota Kentaro Kaneko Takeyoshi Onuma Shizuo Fujita |
| author_sort | Yuichi Ota |
| collection | DOAJ |
| description | We have calculated formation enthalpies, bandgaps, and natural band alignment for MgO1−xSx alloys by first-principles calculation based on density functional theory. The calculated formation enthalpies show that the MgO1−xSx alloys exhibit a large miscibility gap, and a metastable region was found to occur when the S content was below 18% or over 87%. The effect of S incorporation for bandgaps of MgO1−xSx alloys shows a large bowing parameter (b ≃ 13 eV) induced. The dependence of the band lineup of MgO1−xSx alloys on the S content by using two different methods and the change in the energy position of the valence band maximum (VBM) were larger than those of the conduction band minimum. Based on the calculated VBM positions, we predicted that MgO1−xSx with S content of 10%–18% can be surface charge transfer doped by high electron affinity materials. This work provides an example to design for p-type oxysulfide materials. |
| first_indexed | 2024-03-12T21:42:24Z |
| format | Article |
| id | doaj.art-67da2f4b229a4fd59635f6b71af3dcc4 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-03-12T21:42:24Z |
| publishDate | 2023-05-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-67da2f4b229a4fd59635f6b71af3dcc42023-07-26T15:31:54ZengAIP Publishing LLCAIP Advances2158-32262023-05-01135055304055304-710.1063/5.0141199Natural band alignment of MgO1−xSx alloysYuichi Ota0Kentaro Kaneko1Takeyoshi Onuma2Shizuo Fujita3Tokyo Metropolitan Industrial Technology Research Institute, 2-4-10 Aomi, Koto-ku, Tokyo 135-0064, JapanResearch Organization of Science and Technology, Ritsumeikan University, Kusatsu 525-8577, JapanDepartment of Applied Physics, School of Advanced Engineering and Department of Electrical Engineering and Electronics, Graduate School of Engineering, Kogakuin University, 2665-1 Nakano, Hachioji, Tokyo 192-0015, JapanOffice of Society-Academia Collaboration for Innovation, Kyoto University, Kyoto 606-8501, JapanWe have calculated formation enthalpies, bandgaps, and natural band alignment for MgO1−xSx alloys by first-principles calculation based on density functional theory. The calculated formation enthalpies show that the MgO1−xSx alloys exhibit a large miscibility gap, and a metastable region was found to occur when the S content was below 18% or over 87%. The effect of S incorporation for bandgaps of MgO1−xSx alloys shows a large bowing parameter (b ≃ 13 eV) induced. The dependence of the band lineup of MgO1−xSx alloys on the S content by using two different methods and the change in the energy position of the valence band maximum (VBM) were larger than those of the conduction band minimum. Based on the calculated VBM positions, we predicted that MgO1−xSx with S content of 10%–18% can be surface charge transfer doped by high electron affinity materials. This work provides an example to design for p-type oxysulfide materials.http://dx.doi.org/10.1063/5.0141199 |
| spellingShingle | Yuichi Ota Kentaro Kaneko Takeyoshi Onuma Shizuo Fujita Natural band alignment of MgO1−xSx alloys AIP Advances |
| title | Natural band alignment of MgO1−xSx alloys |
| title_full | Natural band alignment of MgO1−xSx alloys |
| title_fullStr | Natural band alignment of MgO1−xSx alloys |
| title_full_unstemmed | Natural band alignment of MgO1−xSx alloys |
| title_short | Natural band alignment of MgO1−xSx alloys |
| title_sort | natural band alignment of mgo1 xsx alloys |
| url | http://dx.doi.org/10.1063/5.0141199 |
| work_keys_str_mv | AT yuichiota naturalbandalignmentofmgo1xsxalloys AT kentarokaneko naturalbandalignmentofmgo1xsxalloys AT takeyoshionuma naturalbandalignmentofmgo1xsxalloys AT shizuofujita naturalbandalignmentofmgo1xsxalloys |