Abstract
Shift current photovoltaic devices are potential candidates for future cheap, sustainable, and efficient electricity generation. In the present work, we calculate the solar-generated shift current and efficiencies in 326 different 2D materials obtained from the computational database C2DB. We apply, as metrics, the efficiencies of monolayer and multilayer samples. The monolayer efficiencies are generally found to be low, while the multilayer efficiencies of infinite stacks show great promise. Furthermore, the out-of-plane shift current response is considered, and material candidates for efficient out-of-plane shift current devices are identified. Among the screened materials, MXY Janus and MX2 transition metal dichalchogenides (TMDs) constitute a prominent subset, with chromium based MXY Janus TMDs holding particular promise. Finally, in order to explain the band gap dependence of the PV efficiency, a simple gapped graphene model with a variable band gap is established and related to the calculated efficiencies.
| Original language | English |
|---|---|
| Article number | 35 |
| Journal | npj Computational Materials |
| Volume | 9 |
| Issue number | 1 |
| ISSN | 2057-3960 |
| DOIs | |
| Publication status | Published - Dec 2023 |
Bibliographical note
Funding Information:M.O.S., A.T., K.S.T., and T.G.P. are supported by the CNG center under the Danish National Research Foundation, project DNRF103. U.P. acknowledges funding from the European Union’s Next Generation EU plan through the María Zambrano programme (MAZAM21/19). T.O. is supported by the Villum foundation, Grant No. 00028145. K.S.T. acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program Grant No. 773122 (LIMA) and Grant agreement No. 951786 (NOMAD CoE). K.S.T. is a Villum Investigator supported by the Villum foundation (Grant No. 37789).
Publisher Copyright:
© 2023, The Author(s).