Using $G_0W_0$ Level Alignment to Identify Catechol's Structure on TiO$_2$(110)

Duncan J. Mowbray; Annapaola Migani

doi:10.1021/acs.jpcc.5b05392

paper

Using $G_{0} W_{0}$ Level Alignment to Identify Catechol's Structure on TiO $_{2}$ (110)

arXiv:1508.00786 · doi:10.1021/acs.jpcc.5b05392

Abstract

We perform state-of-the-art calculations for a prototypical dye sensitized solar cell: catechol on rutile TiO $_{2}$ (110). Catechol is often used as an anchoring group for larger more complex organic and inorganic dyes on TiO $_{2}$ and forms a type II heterojunctions on TiO $_{2}$ (110). In particular, we compare quasiparticle (QP) $G_{0} W_{0}$ with hybrid exchange correlation functional (HSE) density functional theory (DFT) calculations for the catechol-rutile TiO $_{2}$ (110) interface. In so doing, we provide a theoretical interpretation of ultraviolet photoemission spectroscopy (UPS) and inverse photoemission spectroscopy (IPES) experiments for this prototypical system. Specifically, we demonstrate that the position, presence, and intensity of peaks associated with catechol's HOMO, intermolecular OH $-$ O bonds, and interfacial hydrogen bonds to the surface bridging O atoms (O $_{b r}$ H $-$ C and O $_{b r}$ H $-$ O) may be used to fingerprint deprotonation of catechol's OH anchoring groups. Furthermore, our results suggest deprotonation of these groups, while being nearly isoenergetic at high coverages, may significantly increase the photovoltaic efficiency of catechol $-$ TiO $_{2}$ (110) interfaces.

7 pages, 4 figures, corrected table 1

Using $G_{0} W_{0}$ Level Alignment to Identify Catechol's Structure on TiO $_{2}$ (110)

Abstract

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Cited by in corpus (2)

Using G0​W0​ Level Alignment to Identify Catechol's Structure on TiO2​(110)

Abstract

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Cited by in corpus (2)

Using $G_{0} W_{0}$ Level Alignment to Identify Catechol's Structure on TiO $_{2}$ (110)