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Topological semimetals have emerged as an important class of quantum materials with novel electronic responses and unconventional transport phenomena. Among them, nodal-line semimetals are distinguished by band crossings that extend along…
Hyperbolic (or indefinite) materials have attracted significant attention due to their unique capabilities for engineering electromagnetic space and controlling light propagation. A current challenge is to find a hyperbolic material with…
Experimentally, it is known that lithium undergoes a metal to semiconductor transition at about 80 GPA and a reentrant semiconductor to metal transition near 120 GPA. This unusual behaviour has been attributed to the formation of…
Recent discovery of HfO2-based and nitride-based ferroelectrics that are compatible to the semiconductor manufacturing process have revitalized the field of ferroelectric-based nanoelectronics. Guided by a simple design principle of charge…
Transition metal dichalcogenides (TMDs) attract significant attention due to their exceptional optical and excitonic properties. It was understood already in the 1960s, and recently rediscovered, that many TMDs possess high refractive index…
Natural hyperbolic materials have attracted significant interest in the field of photonics due to their unique optical properties. Based on the initial successful explorations on layered crystalline materials, hyperbolic dispersion was…
Transition metal perovskite chalcogenides (TMPC) are a new class of semiconductor materials with broad tunability of physical properties due to their chemical and structural flexibility. Theoretical calculations show that band gaps of TMPCs…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we…
Pentadiamond is a recently proposed new carbon allotrope consisting of a network of pentagonal rings where both sp$^2$ and sp$^3$ hybridization are present. In this work we investigated the mechanical and electronic properties, as well as,…
Composite oxides have been indeed proved to be valuable materials in optoelectronic applications. The combination of indium oxide and gallium oxide and other materials can lead to enhanced optical and electronic properties, making them…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…
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…
The electronic transport of electrons and holes through stacks of $\alpha$,$\ome ga$-dicyano-$\beta$,$\beta$'-dibutyl- quaterthiophene (DCNDBQT) as part of a nov el organic ferroic field-effect transistor (OFFET) is investigated. The novel…
Recent developments in the area of resonant dielectric nanostructures has created attractive opportunities for the concentrating and manipulating light at the nanoscale and the establishment of new exciting field of all-dielectric…
Graphene, a two dimensional (2D) carbon sheet, acquires many of its amazing properties from the Dirac point nature of its electronic structures with negligible spin-orbit coupling. Extending to 3D space, graphene networks with negative…
We explore the physical properties of a unified microscopic theory for the coexistence of superconductivity and charge density waves in two-dimensional transition metal dichalcogenides. In the case of particle-hole symmetry the elementary…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
We study the dipole layer formed at metal-organic interfaces by means of first-principles calculations. Interface dipoles are monitored by calculating the work function change of Au, Ag, Al, Mg and Ca surfaces upon adsorption of a monolayer…
In the search for stable lead (Pb) free perovskites, Vacancy ordered double perovskite (VODP), A$_2$BX$_6$ has emerged as a promising class of materials for solar harvesting owing to their nontoxicity, better stability, and unique…