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ZnO(100)-TiO(101)异质结中取代型和间隙型氮掺杂效应的密度泛函理论研究

DFT Investigation of Substitutional and Interstitial Nitrogen-Doping Effects on a ZnO(100)-TiO(101) Heterojunction.

作者信息

Ritacco Ida, Sacco Olga, Caporaso Lucia, Camellone Matteo Farnesi

机构信息

Dipartimento di Chimica e Biologia, Università degli Studi di Salerno, via Giovanni Paolo II 132, 84084 Fisciano, Salerno, Italy.

CNR-IOM, Consiglio Nazionale delle Ricerche - Istituto Officina dei Materiali, c/o SISSA, 34136 Trieste, Italy.

出版信息

J Phys Chem C Nanomater Interfaces. 2022 Feb 3;126(6):3180-3193. doi: 10.1021/acs.jpcc.1c09395. eCollection 2022 Feb 17.

DOI:10.1021/acs.jpcc.1c09395
PMID:36844196
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9946291/
Abstract

Density Functional Theory (DFT) calculations have been performed to investigate the structural and electronic properties of the ZnO(wurtzite)-ATiO(anatase) heterojunction in the absence and presence of substitutional, interstitial nitrogen (N) doping and oxygen vacancies (O). We report a detailed study of the interactions between the two nonpolar ZnO and TiO surfaces and on the role of N-doping and oxygen vacancies, which are decisive for improving the photocatalytic activity of the heterojunction. Our calculations show that substitutional N-doping is favored in the ATiO portion, whereas the interstitial one is favored in the ZnO region of the interface. Both substitutional and interstitial N-doped sites (i) induce gap states that act as deep electronic traps improving the charge separation and delaying electron-hole recombination, (ii) facilitate the O formation causing a decrease in the formation energy ( ), and (iii) do not affect the band alignment when compared to the undoped analogue system. The presented results shed light on the N-doping effect on the electronic structure of the ZnO(100)-TiO(101) heterojunction and how N-doping improves its photocatalytic properties.

摘要

通过密度泛函理论（DFT）计算，研究了在有无替代型、间隙型氮（N）掺杂及氧空位（O）情况下，纤锌矿结构的ZnO与锐钛矿结构的ATiO异质结的结构和电子性质。我们详细研究了两个非极性ZnO和TiO表面之间的相互作用，以及N掺杂和氧空位的作用，它们对于提高异质结的光催化活性起着决定性作用。我们的计算表明，替代型N掺杂在ATiO部分更有利，而间隙型N掺杂在界面的ZnO区域更有利。与未掺杂的类似体系相比，替代型和间隙型N掺杂位点均（i）诱导能隙态，这些能隙态作为深电子陷阱，改善电荷分离并延迟电子-空穴复合；（ii）促进O的形成，导致形成能（ ）降低；（iii）不影响能带排列。本文的结果揭示了N掺杂对ZnO(100)-TiO(101)异质结电子结构的影响，以及N掺杂如何改善其光催化性能。

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