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Two-dimensional (2D) compounds provide unique building blocks for novel layered devices and hybrid photonic structures. However, large surface-to-volume ratio in thin films enhances the significance of surface interactions and charging…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
The structural, magnetic and dielectric properties have been investigated in 3$d$-5$d$ based double perovskite Sr$_2$FeIrO$_6$ thin films deposited by pulse laser deposition technique. To understand the effect of strain, epitaxial films are…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
Phase transitions are key in determining and controlling the quantum properties of correlated materials. Here, by using the powerful combination of precise material synthesis and angle resolved photoelectron spectroscopy, we show evidence…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Many metallic transition-metal oxides turn insulating when grown as films that are only a few unit-cells thick. The microscopic origins of these thickness induced metal-to-insulator transitions however remain under dispute. Here, we…
Topological polar textures in ferroelectrics have attracted significant interest for their potential for energy-efficient and high-density data storage and processing. Among these, polar merons and antimerons are predicted in strained and…
We fabricate large-area atomically thin MoS$_2$ layers through the direct transformation of crystalline molybdenum MoS$_2$ (MoO$_3$) by sulfurization at relatively low temperatures. The obtained MoS2 sheets are polycrystalline (~10-20 nm…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Vanadium dioxide with metal-to-insulator transition (MIT) that is triggered by heat, current or light is a promising material for modern active THz/mid-IR metasurfaces and all-optical big data processing systems. Multilayer VO2-based active…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…
Complex oxide heterointerfaces and van der Waals heterostructures present two versatile but intrinsically different platforms for exploring emergent quantum phenomena and designing new functionalities. The rich opportunity offered by the…
The evolution of the atomic structure of LaAlO3 grown on SrTiO3 was investigated using surface x-ray diffraction in conjunction with model-independent, phase-retrieval algorithms between two and five monolayers film thickness. A…
Electric and thermoelectric properties of strictly monolayer MoS$_2$ films, which are grown using a novel micro-cavity based CVD growth technique, have been studied under diverse environmental and annealing conditions. Resistance of a…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
Structural, electronic and dielectric properties of high-quality ultrathin BaTiO3 films are investigated. The films, which are grown by ozone-assisted molecular beam epitaxy on Nb-doped SrTiO3 (001) substrates and having thicknesses as thin…
We investigated the inhomogeneous electronic properties at the surface and interior of VO_{2} thin films that exhibit a strong first-order metal-insulator transition (MIT). Using the crystal structural change that accompanies a VO_{2} MIT,…
Understanding the effect of electric fields on the physical and chemical properties of two-dimensional (2D) nanostructures is instrumental in the design of novel electronic and optoelectronic devices. Several of those properties are…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…