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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

<a href="/cs/project/EF15_003%2F0000464" target="_blank" >EF15_003/0000464: Centrum pokročilé fotovoltaiky</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

21

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

11033-11042

Kód UT WoS článku

000471025900017

EID výsledku v databázi Scopus

2-s2.0-85066759946