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Monolayer transition metal dichalcogenides with direct bandgaps are emerging candidates for microelectronics, nano-photonics, and optoelectronics. Transferred onto photonic integrated circuits (PICs), these semiconductor materials have…

Thin-film lithium niobate (TFLN) is superior for integrated nanophotonics due to its outstanding properties in nearly all aspects: strong second-order nonlinearity, fast and efficient electro-optic effects, wide transparency window, and…

Lithium niobate is a multi-functional material, which has been regarded as one of the most promising platform for the multi-purpose optical components and photonic circuits. Targeting at the miniature optical components and systems, lithium…

We investigate the electronic, the thermal, and the optical properties of BN-codoped MgO monolayers taking into account the interaction effects between the B and the N dopant atoms. The relatively wide indirect band gap of a pure MgO…

We investigate the thermodynamic and transport properties of molybdenum-doped BaFe2As2 (122) crystals, the first report of hole doping using a 4d element. The chemical substitution of Mo in place of Fe is possible up to ~ 7%. For…

The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…

We explore the effects of disordered charged defects on the electronic excitations observed in the photoemission spectra of doped transition metal oxides in the Mott insulating regime by the example of the $R_{1-x}$Ca$_x$VO$_3$ perovskites,…

The rapid advancement of the thin-film lithium niobate (LiNbO3) platform has established it as a premier choice for high-performance photonics integrated circuits. However, the scalability and cost-efficiency of this platform are hindered…

Lithium Niobate (LiNbO$_3$) is a piezoelectric crystal with a high electromechanical coupling coefficient. The development and miniaturization of acousto-electronics, and acousto-optics modulation filters, are primarily based on surface…

V2O3 is the prototype system for the Mott transition, one of the most fundamental phenomena of electronic correlation. Temperature, doping or pressure induce a metal to insulator transition (MIT) between a paramagnetic metal (PM) and a…

Aliovalent doping in an oxide material introduces modifications in the valence state of the host cation and often leads to tailoring the oxygen content in the lattice. Moreover, if the dopant cation is larger than the host cation, the…

Defects are crucial in determining a variety of material properties especially in low dimensions. In this work, we study point defects in monolayer alpha-phase Ruthenium (III) chloride (alpha-RuCl3), a promising candidate to realize quantum…

In conventional digital computers, data and information are represented in binary form and encoded in the steady states of transistors. They are then processed in a quasi-static way. However, with transistors approaching their physical…

The filling-controlled metal-insulator transition (MIT) in a two-dimensional Mott-Hubbard system La1.17-xPbxVS3.17 has been studied by photoemission spectroscopy. With Pb substitution x, chemical potential mu abruptly jumps by ~ 0.07 eV…

Thermodynamics and kinetics of Li, Na, and Mg storage in Ge is studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li, Na prefer…

Following the recent discovery of a bulk photovoltaic effect in the Pb[(Mg1/3Nb2/3)0.68Ti0.32]O3 crystal, we report here more than one order of magnitude improvement of photovoltaicity as well as its poling dependence in the related…

Magneto-Optic Photonic Crystals (MOPC) used in low dimension lasers whereby acting as Faraday rotators capable of 45o rotation where insertion loos is compensated by photoluminescence effect are of significant interest. In low dimension…

We investigate energetic stability and dissociation dynamics of water adsorption at the LaAlO3 surface of the n-type LaAlO3/SrTiO3 (LAO/STO) interface and its effect on electronic properties of the interface by carrying out first-principles…

Films of cerium-doped LaMnO$_3$, which has been intensively discussed as an electron-doped counterpart to hole-doped mixed-valence lanthanum manganites during the past decade, were analyzed by x-ray photoemission spectroscopy with respect…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…