Related papers: Using $G_0W_0$ Level Alignment to Identify Catecho…
In this paper, I demonstrate a density functional theory plus dynamical mean field theory study on the electronic properties of doped $TiO_2$ rutile as well as another tetragonal phase anatase with oxygen vacancy. The density of states and…
High-entropy oxides (HEOs), as a new family of materials with five or more principal cations, have shown promising properties for various applications. In this work and inspired by inherent defective and strained structure of HEOs,…
Visible light-driven production of fuels and value-added chemicals is currently one of the most intensely investigated research topics across various scientific disciplines, due to its potential to ease the World s dependence on fossil…
Achieving both broad solar-spectrum absorption and strong redox capability is critical for semiconductor photocatalysts in environmental remediation and energy conversion. Herein, an S-scheme heterojunction photocatalyst is constructed by…
TiO2 nanorods have been prepared on ITO substrates by dc reactive magnetron sputtering technique. The hydroxyl groups have been introduced on the nanorods surface. The structure and the optical properties of these nanorods have been…
The thesis focuses on study of optical and photovoltaic properties of iso-type and aniso-type heterostructures based on photosensitive layers of organic semiconductors. The primary attention has been paid on determination of optimal…
We studied the oxygen vacancies($V_{O}$) in rutile TiO2 by using $G_0W_0$ approximation on top of GGA+$U$ as a method of choice to improve the gap. Since there is no extensive agreement regarding the characteristic of electron localization…
Two new carbazole-based organic dye sensitizers are designed and investigated in silico. These dyes are designed through chemical modifications of the conjugated bridge of a reference organic sensitizer known as Carbz-PAHTDDT (S9) dye. The…
Understanding the mechanism of the heterojunction is an important step towards controllable and tunable interfaces for photocatalytic and photovoltaic based devices. To this aim, we propose a thorough study of a double heterostructure…
Hybrid organic/inorganic-semiconductor systems have important applications in both molecular electronics and in photo-responsive materials. The characterization of the interface and of the electronic excited-states of these hybrid systems…
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as…
TiO$_2$ and SrTiO$_3$ are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. However, owing to the wide band gap, these can be utilized only…
Thin films of pure and self-deficient calcium titanites i.e., CaTiO$_3$, Ca$_{1-\alpha}$TiO$_3$, CaTi$_{1-\beta}$O$_3$ and CaTiO$_{3-\gamma}$ have been deposited on ITO substrate using dip coating method. X-ray diffraction and Scanning…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
We discuss the structural and electronic properties of tetragonal CuO grown on SrTiO3(100) by means of hybrid density functional theory. Our analysis explains the anomalously large Cu-O vertical distance observed in the experiments (~2.7 A)…
The quasi 2D electron system (q2DES) that forms at the interface between LaAlO3 and SrTiO3 has attracted much attention from the oxide electronics community. One of its hallmark features is the existence of a critical LaAlO3 thickness of 4…
The formation of green energy carriers such as hydrogen (H2) and methane (CH4) via photocatalytic processes provides a clean method for addressing environmental and energy issues. To achieve highly efficient photocatalysts for H2 and CH4…
We propose a systematic approach to obtain various forms of insulating titanium oxynitrides Ti$_{n}$N$_{2}$O$_{2n-3}$ and we conduct a detailed study on its $n=2$ case, Ti$_{2}$N$_{2}$O. We study the energetics and the electronic structures…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
The two-dimensional electron gas (2DEG) found in KTaO3-based interfaces has garnered attention due to its remarkable electronic properties. In this study, we investigated the conducting system embedded at the Si3N4/Al//KTO(110)…