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.
|Title of host publication||Computational Materials Discovery|
|Publication status||Published - 2019|
Davies, D. (2019). Computational Design of Photovoltaic Materials. In Computational Materials Discovery (pp. 176-197). RSC. https://pubs.rsc.org/en/content/chapter/bk9781782629610-00176/978-1-78262-961-0