Evaluating the Effect of Metal, Nonmetal, and Co-Doping on Brookite TiO<sub>2</sub>-Reference-Cited by-同舟云学术

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

Published:2024-05-30 Issue:08 Volume:19 Page:
ISSN:1793-2920
Container-title:Nano
language:en
Short-container-title:NANO

Author:

Dharmale Neerja¹^ORCID,Mahamune Rupesh¹^ORCID,Krishnaiah Modugu²^ORCID,Kar Jayanta Kumar³^ORCID

Affiliation:

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

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

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

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.

Publisher

World Scientific Pub Co Pte Ltd

Link

https://www.worldscientific.com/doi/pdf/10.1142/S1793292024500425

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