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Evaluating the Effect of Metal, Nonmetal, and Co-Doping on Brookite TiO₂

Department of Electronics and Telecommunication Engineering, Shri Sant Gajanan Maharaj College of Engineering, Shegaon, Maharashtra 444203, India

E-mail Address: nsdharmale@ssgmce.ac.in

Corresponding author.

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Rupesh Mahamune

https://orcid.org/0000-0002-8712-932X

Department of Electronics and Telecommunication Engineering, Shri Sant Gajanan Maharaj College of Engineering, Shegaon, Maharashtra 444203, India

E-mail Address: rsmahamune@ssgmce.ac.in

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Modugu Krishnaiah

https://orcid.org/0000-0002-2013-2292

Department of Electronics and Communication Engineering, Vidya Jyothi Institute of Technology, Rangareddy, Hyderabad-075, Telangana, India

E-mail Address: krish.mtvlsi@gmail.com

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, and

Jayanta Kumar Kar

https://orcid.org/0000-0002-5150-0457

Department of Electrical Engineering, National Institute of Technology, Silchar, Assam 788010, India

E-mail Address: jayanta_rs@ee.nits.ac.in

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https://doi.org/10.1142/S1793292024500425Cited by:0 (Source: Crossref)

Abstract

The study utilizes the OLCAO-LBFGS-GGA-PBESol method to investigate the structural properties of both doped and undoped brookite TiO₂. Electronic characteristics are explored employing the OLCAO-LBFGS-MGGA-TB09+c approach. Detailed analyses of Density of States (DOS) and Partial Density of States (PDOS) are conducted to understand band structures. Both doped and undoped scenarios exhibit a direct bandgap. Moreover, doping induces a reduction in the bandgap value, enhancing its potential for photovoltaic and photocatalytic applications. The study also establishes a strong agreement between the derived lattice parameters and bandgap for pure brookite TiO₂ and experimental lattice parameters and bandgap value.

Keywords:

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