Defect Engineering in Ti‐Doped Ta <sub>3</sub> N <sub>5</sub> Thin Films for Enhanced Photoelectrochemical Water Splitting: Electronic Structure Modulation and Charge Carrier Dynamics

Tantalum nitride (Ta 3 N 5 ) is a promising semiconductor for solar‐driven photoelectrochemical (PEC) water splitting, but its performance is limited by intrinsic defects. Here, we investigate the effect of titanium (Ti) doping (0–10 at%) on the structural, compositional, and optoelectronic properties of Ta 3 N 5 thin films. At low concentrations (&lt;2 at%), Ti 4+ preferentially substitutes Ta at four‐coordinated sites, enhancing nitrogen incorporation and suppressing defect states associated with under‐coordinated Ta. This leads to improved carrier dynamics and prolonged electron–hole lifetimes. Higher doping levels (≥3.5 at%) result in occupation of three‐coordinated sites, inducing increase in the oxygen content, lattice distortion, and defect formation that deteriorate carrier lifetimes. PEC measurements reveal that optimized Ti doping significantly reduces charge transfer resistance and nearly seven‐fold increase in the photocurrent. These findings underscore the importance of controlled Ti doping for defect engineering and band structure tuning to boost the PEC performance of Ta 3 N 5 thin films.

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Publication Details

Journal
Small Structures
Published
2025-11-20
DOI
https://doi.org/10.1002/sstr.202500504
Primary Topic
Advanced Photocatalysis Techniques
Type
article
Field-Weighted Citation Impact
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article

Defect Engineering in Ti‐Doped Ta 3 N 5 Thin Films for Enhanced Photoelectrochemical Water Splitting: Electronic Structure Modulation and Charge Carrier Dynamics

Jens Birch, Shailesh Kalal, Mukul Gupta, Sanath Kumar Honnali et al.
Small Structures
Advanced Photocatalysis Techniques
article

Defect Engineering in Ti‐Doped Ta 3 N 5 Thin Films for Enhanced Photoelectrochemical Water Splitting: Electronic Structure Modulation and Charge Carrier Dynamics

Jens Birch, Shailesh Kalal, Mukul Gupta, Sanath Kumar Honnali, Michele Orlandi, Per Eklund, Grzegorz Greczyński, Kenneth Järrendahl, Martin Magnuson, Feng Wang, Nakul Jain, Ching‐Lien Hsiao, Andrei Gloskovskii, D. Bhattacharyya, Sophia Sahoo, A Akshaya, Alessandro Chesini
article en

Abstract

Tantalum nitride (Ta 3 N 5 ) is a promising semiconductor for solar‐driven photoelectrochemical (PEC) water splitting, but its performance is limited by intrinsic defects. Here, we investigate the effect of titanium (Ti) doping (0–10 at%) on the structural, compositional, and optoelectronic properties of Ta 3 N 5 thin films. At low concentrations (&lt;2 at%), Ti 4+ preferentially substitutes Ta at four‐coordinated sites, enhancing nitrogen incorporation and suppressing defect states associated with under‐coordinated Ta. This leads to improved carrier dynamics and prolonged electron–hole lifetimes. Higher doping levels (≥3.5 at%) result in occupation of three‐coordinated sites, inducing increase in the oxygen content, lattice distortion, and defect formation that deteriorate carrier lifetimes. PEC measurements reveal that optimized Ti doping significantly reduces charge transfer resistance and nearly seven‐fold increase in the photocurrent. These findings underscore the importance of controlled Ti doping for defect engineering and band structure tuning to boost the PEC performance of Ta 3 N 5 thin films.

Small StructuresVol. 7(1)
Linköping University (SE), Uppsala University (SE), Bhabha Atomic Research Centre (IN), University of Trento (IT), Deutsches Elektronen-Synchrotron DESY (DE), Thinfilm (Sweden) (SE), UGC DAE Consortium for Scientific Research (IN), University of Twente (NL)
Knut och Alice Wallenbergs Stiftelse, Vetenskapsrådet, National Supercomputer Centre, Linköpings Universitet
Openalex Percentile: Top 75%
Advanced Photocatalysis Techniques
DOIOpen Access PDFOpenAlex
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