Related papers: Towards an efficient perovskite visible-light acti…
Self-organized V-N co-doped TiO2 nanotube arrays (TNAs) with various doping amount were synthesized by anodizing in association with hydrothermal treatment. Impacts of V-N co-doping on the morphologies, phase structures, and…
We report photoemission studies of polycrystalline samples of Sr-doped GdTiO_{3+delta}, which undergoes a Mott-Hubbard-like metal-insulator transition at a Ti-concentration of about 20%. The Ti 3d-derived valence band near the Fermi level…
Molecular zero-dimensional (0D) halide perovskite-inspired cesium copper iodide (Cs3Cu2I5) is a highly promising candidate for optoelectronic applications due to their low toxicity, high stability, and intense blue emission. However, their…
Electronic structures and optical properties of C-N-codoped anatase TiO2 were calculated by using GGA+U method based on the density functional theory. The calculated results showed that the N-doped, C-doped, and C-N-codoped TiO2 produced 2p…
In this work, we investigate and compare the electronic structures of SrTiO3 and KTaO3 under ultraviolet (UV) light induced electron doping. Using angle-resolved photoemission spectroscopy (ARPES), the evolution of the surface electronic…
SrTiO3 has attracted considerable interest as a wide-band gap semiconductor for advanced high-k capacitors and photocatalytic applications. Although previous angle-resolved photoemission spectroscopy (ARPES) studies have characterized the…
The hybrid halide perovskites, the very performant compounds in photovoltaic applications, possess large Seebeck coefficient and low thermal conductivity making them potentially interesting high figure of merit ($ZT$) materials. For this…
Photoreduction of CO$_2$ is an important alternative approach aimed to reduce the CO$_2$ atmospheric content which is responsible of the global warming. The development of an efficient photocatalyst can strongly improve the efficiency and…
Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…
Topological semimetals with protected surface states mark a new paradigm of research beyond the early landmarks of band-structure engineering, allowing fabrication of efficient catalyst to harness the rich metallic surface states to…
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…
Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…
Electrostatic doping into an $n$-type Mott insulator Sm$_{2}$CuO$_{4}$ has been successfully achieved with use of the heterojunction with an $n$-type band semiconductor Nb-doped SrTiO$_{3}$. The junction exhibits rectifying current-voltage…
Band gap engineering of oxide semiconductors through doping is critical for photocatalysis and optoelectronics, yet the combinatorial space of dopant elements, substitution sites, and co-doping combinations far exceeds typical density…
The effective mass is one of the main factors determining the Seebeck coefficient and electronic conductivity. Nb-doping increases the effective mass because of two reasons, lattice constants increase and electronic effects. In this…
The potential application of the single-layer MoS2 as photocatalyst was revealed in this work based on first-principles calculations. It is found that the pristine single-layer MoS2 is a good candidate for photocatalyst, and its catalyzing…
One of the most active research areas in the world is the search for effective materials for use in the fields of optoelectronics and photovoltaics. The potential of materials like ATiO3 (A=Ti,Sr) is yet largely untapped. Ab initio studies…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
We study the effect of boron (B) and Phosphorous (P) co-doping on electronic and optical properties of graphitic carbon nitride (g-C$_3$N$_4$ or GCN) monolayer using density functional simulations. The energy band structure indicates that…
Rare earth doping is an effective way to convert chemically stable oxides into multifunctional materials with coupled electronic, optical, and magnetic properties. We present first principles calculations of pristine and Tm3+ doped Ca2SnO4…