First-principles guidelines to select promising van der Waals materials for hybrid photovoltaic-triboelectric nanogenerators

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F24%3A00376578" target="_blank" >RIV/68407700:21230/24:00376578 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1039/d4nr02217c" target="_blank" >https://doi.org/10.1039/d4nr02217c</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d4nr02217c" target="_blank" >10.1039/d4nr02217c</a>

Result language

angličtina

Original language name

First-principles guidelines to select promising van der Waals materials for hybrid photovoltaic-triboelectric nanogenerators

Original language description

Photovoltaic (PV) devices play a key role in solar-to-electricity energy conversion at small and large scales; unfortunately, their efficiency heavily depends on optimal weather and environmental conditions. The optimal scenario would be to extend the capabilities of PV devices so that they are also able to harvest energy from environmental sources other than light. An optimal solution is represented by hybrid photovoltaic-triboelectric (PV-TENG) devices which have both photovoltaic and triboelectric capabilities for electric power generation. Two-dimensional transition metal dichalcogenides (TMDs) are highly promising candidates for such PV-TENG devices, thanks to the easy tunability of their electrical, optical, mechanical, and chemical properties. In this respect, we here propose a quantum mechanical study to identify suitable TMD-based chemical compositions with optimal photovoltaic and triboelectric generation properties. Among the considered materials, we identify MoTe2/WS2, MoS2/WSe2, WS2/TiO2, WS2/IrO2, and MoS2/WTe2 as the most promising bilayer compositions; under operative conditions, the band gap varies in the range 0.51-1.61 eV, ensuring the photovoltaic activity, while the relative motion of the layers may produce an electromotive force between 1.21 and 3.21 V (triboelectric generation) with a TMD/TMD interface area equal to about 200 & Aring;2. The results constitute theoretical guidelines on how to check if specific chemical compositions of TMD bilayers are optimal for a combined photovoltaic and triboelectric power generation. Thanks to its generality, the presented approach can be promptly extended to van der Waals heterostructures other than those here considered and implemented in automated workflows for the search of novel low-dimensional materials with target PV and TENG response. Hybrid photovoltaic-triboelectric nanogenerator (PV-TENG) devices are promising multi-energy harvesters. We provide theoretical guidelines to identify TMD chemical compositions for optimal PV-TENG electric power generation.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2024

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Nanoscale

ISSN

2040-3364

e-ISSN

2040-3372

Volume of the periodical

16

Issue of the periodical within the volume

35

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

16582-16592

UT code for WoS article

001293123300001

EID of the result in the Scopus database

2-s2.0-85201908827