Hydrogenation Mechanisms in Photovoltaics: The Unconventional In2Se3 Nanomaterial as an Example
| Autor: | Minnings, R., Shkrebtii / Chkrebiti, A.I., Perinparajah, G. |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: | |
| DOI: | 10.4229/eupvsec20212021-1bv.3.24 |
| Popis: | 38th European Photovoltaic Solar Energy Conference and Exhibition; 80-85 Hydrogenation is a versatile tool in photovoltaic technology. To characterize several hydrogenated 2D In2Se3 nanomaterials and to reveal important hydrogenation features, we simulated from first principles, the structural, dynamical, electron and optical properties of the hydrogen induced systems by depositing H atoms on a quintuple layer (QL) -In2Se3 film. One-sided hydrogenation (when either the film’s top or bottom H is attached), substantially modifies the QL systems initial interatomic separation. Two-sided hydrogenation, by contrast, splits the pristine QL, forming two semiconducting InSeH and InSe2H nanofilms, both stable at 0K. Both the band structure and optical response of the split hydrogenated films significantly depend on the bonding type of the split film, namely InSeH or InSe2H. From a point view of technology, the two-sided H configuration allows for possible QL etching. The higher temperature MD results indicate a possible instability in the hydrogenated split structures analyzed here, which require further investigation. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|