Abstract
Design principles are outlined for developing new materials that enable sustainable solar energy conversion through light-to-electricity conversion in photovoltaic devices. Important physical descriptors that are accessible from first-principles simulations include optical absorption, electrical conductivity, work-functions, thermodynamic stability, and defect tolerance.
Original language | English |
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Title of host publication | Computational Materials Discovery |
Publisher | Royal Society of Chemistry |
Pages | 176-197 |
Publication status | Published - 2019 |