A2 Review article, Literature review, Systematic review
Electronic structure methods for simulating the applied potential in semiconductor electrochemistry (2025)


Moradi, K., & Melander, M. M. (2025). Electronic structure methods for simulating the applied potential in semiconductor electrochemistry. Current Opinion in Electrochemistry, 49, Article 101615. https://doi.org/10.1016/j.coelec.2024.101615


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Publication details

All authors or editorsMoradi, Kayvan; Melander, Marko M.

Journal or seriesCurrent Opinion in Electrochemistry

ISSN2451-9103

eISSN2451-9111

Publication year2025

Publication date25/11/2024

Volume49

Article number101615

PublisherElsevier

Publication countryNetherlands

Publication languageEnglish

DOIhttps://doi.org/10.1016/j.coelec.2024.101615

Publication open accessOpenly available

Publication channel open accessPartially open access channel

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/99050

Publication is parallel publishedhttps://chemrxiv.org/engage/chemrxiv/article-details/670533b551558a15ef80d109


Abstract

Semiconductor electrodes (SCEs) play a decisive role in e.g. clean energy conversion technologies but understanding their complex electrochemistry remains an outstanding challenge. Herein, we review electronic structure methods for describing the applied electrode potential in simulations of semiconductor-electrolyte interfaces. We emphasize that inclusion of the electrode potential is significantly more challenging for SCEs than for metallic electrodes because SCEs require accurate models of semiconductor capacitance, including the space-charge region and surface effects, as well as the electrolyte double-layer capacitance. We discuss how these physicochemical complications challenge the development of atomistic models of SCE and how they impact the applicability of the computational hydrogen electrode, capacitance correction, grand canonical DFT, and Green function methods to model SCEs. We highlight the need for continued methodological development and conclude that integrating advanced atomistic models of SCEs with grand canonical, constant inner potential DFT or Green function methods holds promise for accurate SCE simulations.


Keywordselectrodessemiconductorssemiconductor technologycleantechelectrochemistryelectrocatalysiscomputational chemistry

Free keywordssemiconductor electrodes; grand canonical DFT; computational hydrogen electrode; capacitance corrections; green’s function; constant potential; electrode potential


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Ministry reportingYes

VIRTA submission year2024

Preliminary JUFO rating1


Last updated on 2025-16-01 at 20:05