An ab initio investigation of phosphorene/hexagonal boron nitride heterostructures with defects for high performance photovoltaic applications
• The dopants and intrinsic defects in the phosphorene/h-BN heterostructure are firstly calculated and analyzed in details to distinguish the absorption sites and binding energies. • Different adsorption sites and the influence of electronic properties for metal and non-metal dopants and vacancies a...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Wang, Ci [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2017 |
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| Schlagwörter: |
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| Umfang: |
9 |
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| Übergeordnetes Werk: |
Enthalten in: Characterising shape patterns using features derived from best-fitting ellipsoids - Gontar, Amelia ELSEVIER, 2018, a journal devoted to applied physics and chemistry of surfaces and interfaces, Amsterdam |
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| Übergeordnetes Werk: |
volume:423 ; year:2017 ; day:30 ; month:11 ; pages:1003-1011 ; extent:9 |
| Links: |
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| DOI / URN: |
10.1016/j.apsusc.2017.06.274 |
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| 520 | |a • The dopants and intrinsic defects in the phosphorene/h-BN heterostructure are firstly calculated and analyzed in details to distinguish the absorption sites and binding energies. • Different adsorption sites and the influence of electronic properties for metal and non-metal dopants and vacancies are systematically discussed. • The local magnetic moments of two 3d TMs dopants are suppressed along with the value of U–J increasing. • VB defect acts as a magnetic dopant and is found to offer ample shallow localized magnetic spin peaks, which may contribute to electronic scattering. | ||
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an ab initio investigation of phosphorene/hexagonal boron nitride heterostructures with defects for high performance photovoltaic applications |
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An ab initio investigation of phosphorene/hexagonal boron nitride heterostructures with defects for high performance photovoltaic applications |
| abstract |
• The dopants and intrinsic defects in the phosphorene/h-BN heterostructure are firstly calculated and analyzed in details to distinguish the absorption sites and binding energies. • Different adsorption sites and the influence of electronic properties for metal and non-metal dopants and vacancies are systematically discussed. • The local magnetic moments of two 3d TMs dopants are suppressed along with the value of U–J increasing. • VB defect acts as a magnetic dopant and is found to offer ample shallow localized magnetic spin peaks, which may contribute to electronic scattering. |
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• The dopants and intrinsic defects in the phosphorene/h-BN heterostructure are firstly calculated and analyzed in details to distinguish the absorption sites and binding energies. • Different adsorption sites and the influence of electronic properties for metal and non-metal dopants and vacancies are systematically discussed. • The local magnetic moments of two 3d TMs dopants are suppressed along with the value of U–J increasing. • VB defect acts as a magnetic dopant and is found to offer ample shallow localized magnetic spin peaks, which may contribute to electronic scattering. |
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• The dopants and intrinsic defects in the phosphorene/h-BN heterostructure are firstly calculated and analyzed in details to distinguish the absorption sites and binding energies. • Different adsorption sites and the influence of electronic properties for metal and non-metal dopants and vacancies are systematically discussed. • The local magnetic moments of two 3d TMs dopants are suppressed along with the value of U–J increasing. • VB defect acts as a magnetic dopant and is found to offer ample shallow localized magnetic spin peaks, which may contribute to electronic scattering. |
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An ab initio investigation of phosphorene/hexagonal boron nitride heterostructures with defects for high performance photovoltaic applications |
| url |
https://doi.org/10.1016/j.apsusc.2017.06.274 |
| remote_bool |
true |
| author2 |
Sun, Jie Zhang, Baitao Zhang, Jian Tao, Xutang |
| author2Str |
Sun, Jie Zhang, Baitao Zhang, Jian Tao, Xutang |
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ELV000097942 |
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| doi_str |
10.1016/j.apsusc.2017.06.274 |
| up_date |
2024-07-06T16:42:09.953Z |
| _version_ |
1803848651853791232 |
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