Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS
The band offset at CdS zinc-blende (ZB)/wurtzite (WZ) heterocrystalline interface was revisited using the first principles calculations with the local density approximation (LDA), generalized gradient approximation (GGA), and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. It was revealed that, u...
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Wiley
2014-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2014/361328 |
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| author | Zhaohui Zhou Mingtao Li Po Wu Liejin Guo |
| author_facet | Zhaohui Zhou Mingtao Li Po Wu Liejin Guo |
| author_sort | Zhaohui Zhou |
| collection | DOAJ |
| description | The band offset at CdS zinc-blende (ZB)/wurtzite (WZ) heterocrystalline interface was revisited using the first principles calculations with the local density approximation (LDA), generalized gradient approximation (GGA), and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. It was revealed that, unlike most IV, III-V, and II-VI semiconductors, the band alignment at CdS ZB/WZ heterocrystalline interface was of type-I with straddling lineup of band edges, which was irrespective of the exchange-correlation energy functional, the thickness of ZB and WZ segments, and the ZB/WZ interface location. The partial charge densities of VBM and CBM states were separated around two adjacent interfaces in one unit cell of heterocrystalline superlattice. This type of carrier localization was mainly attributed to the spontaneous polarization occurring in the WZ segment rather than the band offset at the interface. |
| format | Article |
| id | doaj-art-ad2ddaedbbcd4492b5bc3001618d62d6 |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-ad2ddaedbbcd4492b5bc3001618d62d62025-02-03T06:08:19ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242014-01-01201410.1155/2014/361328361328Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdSZhaohui Zhou0Mingtao Li1Po Wu2Liejin Guo3International Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), Xi’an Jiaotong University (XJTU), 28 West Xianning Road, Xi’an 710049, ChinaInternational Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), Xi’an Jiaotong University (XJTU), 28 West Xianning Road, Xi’an 710049, ChinaInternational Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), Xi’an Jiaotong University (XJTU), 28 West Xianning Road, Xi’an 710049, ChinaInternational Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), Xi’an Jiaotong University (XJTU), 28 West Xianning Road, Xi’an 710049, ChinaThe band offset at CdS zinc-blende (ZB)/wurtzite (WZ) heterocrystalline interface was revisited using the first principles calculations with the local density approximation (LDA), generalized gradient approximation (GGA), and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. It was revealed that, unlike most IV, III-V, and II-VI semiconductors, the band alignment at CdS ZB/WZ heterocrystalline interface was of type-I with straddling lineup of band edges, which was irrespective of the exchange-correlation energy functional, the thickness of ZB and WZ segments, and the ZB/WZ interface location. The partial charge densities of VBM and CBM states were separated around two adjacent interfaces in one unit cell of heterocrystalline superlattice. This type of carrier localization was mainly attributed to the spontaneous polarization occurring in the WZ segment rather than the band offset at the interface.http://dx.doi.org/10.1155/2014/361328 |
| spellingShingle | Zhaohui Zhou Mingtao Li Po Wu Liejin Guo Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS Advances in Condensed Matter Physics |
| title | Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS |
| title_full | Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS |
| title_fullStr | Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS |
| title_full_unstemmed | Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS |
| title_short | Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS |
| title_sort | revisiting the zinc blende wurtzite heterocrystalline structure in cds |
| url | http://dx.doi.org/10.1155/2014/361328 |
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