Density functional theory for doped TiO₂: current research strategies and advancements

Abstract

Since the inception of the density functional theory (DFT) by Hohenberg and Kohn in 1964, it rapidly became an indispensable theoretical tool across various disciplines, such as chemistry, biology, and materials science, among others. This theory has ushered in a new era of computational research, paving the way for substantial advancements in fundamental understanding. Today, DFT is routinely employed for a diverse range of applications, such as probing new material properties and providing a profound understanding of the mechanisms underlying physical, chemical, and biological processes. Even after decades of active utilization, the improvement of DFT principles has never been slowed down, meaning that more accurate theoretical results are continuously generated with time. This work highlights the latest achievements acquired by DFT in the specific research field, namely the theoretical investigations of doped TiO2 systems, which have not been comprehensively reviewed and summarized yet. Successful progress in this niche is currently hard to imagine without the support by DFT. It can accurately reveal new TiO2 properties after introducing the desired dopant and help to find the optimal system design for a specific application prior to proceeding to more time-consuming and expensive experimental research. Hence, by evaluating a selection of the most recent research studies, we aim to highlight the pertinent aspects of DFT as they relate to the study of doped TiO2 systems. We also aim to shed light on the strengths and weaknesses of DFT and present the primary strategies employed thus far to predict the properties of various doped TiO2 systems reliably.

Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms

“…Although titanium dioxide has been the subject of wide experimental [9,[24][25][26][27][28][29][30] and theoretical [31][32][33][34][35] investigations, the full scope of its photocatalytic and antibacterial properties, as well as their potential enhancements, remains an open field for exploration. State-of-the-art spectroscopy can analyze electronic structure at the atomic scale, including binding energies [36,37] and imaging reaction sites [38].…”

Cobalt Ion-Modified Titanium Oxide Nanorods: A Promising Approach for High-Performance Electrochromic Application

“…Electrochromic (EC) materials represent a class of intelligent substances capable of undergoing color transformations through selective light absorption or transmission upon exposure to electrical impulses [1][2][3]. Given that building energy consumption constitutes a significant portion, 30%-40%, of total global energy usage, the utilization of smart windows incorporating EC materials has garnered increasing attention [4]. These advanced EC smart windows offer the dynamic regulation of solar radiation transmittance, achieved through their ability to selectively absorb or reflect external heat radiation and internal heat diffusion [5][6][7].…”

Interlayer Interactions and Macroscopic Property Calculations of Squaric-Acid-Linked Zwitterionic Covalent Organic Frameworks: Structures, Photocatalytic Carrier Transport, and a DFT Study

“…Weak interlayer interactions can lead to various stacking geometries within Z-COFs, reducing the crystallinity of Z-COF materials, which is detrimental to charge transport and charge carrier recombination, thus affecting photocatalytic efficiency. Concurrently, density function theory (DFT) calculations are becoming a popular and powerful tool to study materials science [ 11 , 12 , 13 , 14 , 15 ]. It can offer unparalleled insights into the electronic structure and properties of materials at the atomic level.…”

“…Molecules 2024, 29, x FOR PEER REVIEW 2 of 13 efficiency. Concurrently, density function theory (DFT) calculations are becoming a popular and powerful tool to study materials science [11][12][13][14][15]. It can offer unparalleled insights into the electronic structure and properties of materials at the atomic level.…”