Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods
Two DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at interfaces between two semiconductors, are analyz...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-06-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/11/6/1581 |