DFT calculations reveal pronounced HOMO-LUMO spatial separation in polypyrrole-nanodiamond systems

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F19%3A00332441" target="_blank" >RIV/68407700:21230/19:00332441 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/c8cp07622g" target="_blank" >https://doi.org/10.1039/c8cp07622g</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c8cp07622g" target="_blank" >10.1039/c8cp07622g</a>

Result language
angličtina
Original language name
DFT calculations reveal pronounced HOMO-LUMO spatial separation in polypyrrole-nanodiamond systems
Original language description
The low-cost efficient generation of renewable energy and its blending with societal lifestyle is becoming increasingly pervasive. Diamond-based inorganic-organic hybrid systems may have an immense, yet still mostly unexplored, potential in photovoltaic solar cells applications. In this work, we study the interactions of polypyrrole (PPy) with diamond nanoparticles (so-called nanodiamonds, NDs) by computational density functional theory (DFT) methods. We compute the structural and electronic properties of such hybrid organic-inorganic systems. During modeling, PPy is chemisorbed and physisorbed on (111) and (100) ND edge-like surface slabs terminated with oxygen, hydroxyl, carboxyl, and anhydride functional groups, i. e., in the arrangements most commonly found in real NDs. Moreover, NDs terminated with an amorphous surface layer (a-C: H, a-C: O) are considered to approach realistic conditions even further. In a predominant number of cases, we obtain the spatial separation of HOMO and LUMO at the interface, facilitating exciton dissociation. Further, there is a favorable energy level alignment for charge transport. The theoretical results, therefore, show the promising potential of PPy-ND composites in photovoltaic applications.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/EF15_003%2F0000464" target="_blank" >EF15_003/0000464: Centre of Advanced Photovoltaics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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