Calculation of Band Offsets of Mg(OH)<sub>2</sub>-Based Heterostructures
The band alignment of Mg(OH)<sub>2</sub>-based heterostructures is investigated based on first-principles calculation. (111)-MgO/(0001)-Mg(OH)<sub>2</sub> and (0001)-wurtzite ZnO/(0001)-Mg(OH)<sub>2</sub> heterostructures are considered. The O 2s level energy is o...
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MDPI AG
2021-07-01
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| Series: | Electronic Materials |
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| Online Access: | https://www.mdpi.com/2673-3978/2/3/19 |
| _version_ | 1797519572313571328 |
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| author | Masaya Ichimura |
| author_facet | Masaya Ichimura |
| author_sort | Masaya Ichimura |
| collection | DOAJ |
| description | The band alignment of Mg(OH)<sub>2</sub>-based heterostructures is investigated based on first-principles calculation. (111)-MgO/(0001)-Mg(OH)<sub>2</sub> and (0001)-wurtzite ZnO/(0001)-Mg(OH)<sub>2</sub> heterostructures are considered. The O 2s level energy is obtained for each O atom in the heterostructure supercell, and the band edge energies are evaluated following the procedure of the core-level spectroscopy. The calculation is based on the generalized gradient approximation with the on-site Coulomb interaction parameter U considered for Zn. For MgO/Mg(OH)<sub>2</sub>, the band alignment is of type II, and the valence band edge of MgO is higher by 1.6 eV than that of Mg(OH)<sub>2</sub>. For ZnO/Mg(OH)<sub>2</sub>, the band alignment is of type I, and the valence band edge of ZnO is higher by 0.5 eV than that of Mg(OH)<sub>2</sub>. Assuming the transitivity rule, it is expected that Mg(OH)<sub>2</sub> can be used for certain types of heterostructure solar cells and dye-sensitized solar cells to improve the performance. |
| first_indexed | 2024-03-10T07:44:40Z |
| format | Article |
| id | doaj.art-a54cebd037f24513ab66fa9556a9a493 |
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| issn | 2673-3978 |
| language | English |
| last_indexed | 2024-03-10T07:44:40Z |
| publishDate | 2021-07-01 |
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| spelling | doaj.art-a54cebd037f24513ab66fa9556a9a4932023-11-22T12:46:56ZengMDPI AGElectronic Materials2673-39782021-07-012327428310.3390/electronicmat2030019Calculation of Band Offsets of Mg(OH)<sub>2</sub>-Based HeterostructuresMasaya Ichimura0Department of Electrical and Mechanical Engineering, Nagoya Institute of Technology, Nagoya 466-8555, JapanThe band alignment of Mg(OH)<sub>2</sub>-based heterostructures is investigated based on first-principles calculation. (111)-MgO/(0001)-Mg(OH)<sub>2</sub> and (0001)-wurtzite ZnO/(0001)-Mg(OH)<sub>2</sub> heterostructures are considered. The O 2s level energy is obtained for each O atom in the heterostructure supercell, and the band edge energies are evaluated following the procedure of the core-level spectroscopy. The calculation is based on the generalized gradient approximation with the on-site Coulomb interaction parameter U considered for Zn. For MgO/Mg(OH)<sub>2</sub>, the band alignment is of type II, and the valence band edge of MgO is higher by 1.6 eV than that of Mg(OH)<sub>2</sub>. For ZnO/Mg(OH)<sub>2</sub>, the band alignment is of type I, and the valence band edge of ZnO is higher by 0.5 eV than that of Mg(OH)<sub>2</sub>. Assuming the transitivity rule, it is expected that Mg(OH)<sub>2</sub> can be used for certain types of heterostructure solar cells and dye-sensitized solar cells to improve the performance.https://www.mdpi.com/2673-3978/2/3/19Mg(OH)<sub>2</sub>heterostructureband alignmentfirst-principles calculation |
| spellingShingle | Masaya Ichimura Calculation of Band Offsets of Mg(OH)<sub>2</sub>-Based Heterostructures Electronic Materials Mg(OH)<sub>2</sub> heterostructure band alignment first-principles calculation |
| title | Calculation of Band Offsets of Mg(OH)<sub>2</sub>-Based Heterostructures |
| title_full | Calculation of Band Offsets of Mg(OH)<sub>2</sub>-Based Heterostructures |
| title_fullStr | Calculation of Band Offsets of Mg(OH)<sub>2</sub>-Based Heterostructures |
| title_full_unstemmed | Calculation of Band Offsets of Mg(OH)<sub>2</sub>-Based Heterostructures |
| title_short | Calculation of Band Offsets of Mg(OH)<sub>2</sub>-Based Heterostructures |
| title_sort | calculation of band offsets of mg oh sub 2 sub based heterostructures |
| topic | Mg(OH)<sub>2</sub> heterostructure band alignment first-principles calculation |
| url | https://www.mdpi.com/2673-3978/2/3/19 |
| work_keys_str_mv | AT masayaichimura calculationofbandoffsetsofmgohsub2subbasedheterostructures |