<p dir="ltr">Computational materials science has emerged as a powerful technique to discover and develop new materials in past decades, primarily because accurate computational modeling can act as guidance before performing experiments that are expensive and time-consuming. However, modeling material behaviors across different scales of length and time poses a challenge, accentuating the importance of choosing appropriate levels of approximations and theories. First principles calculations based on density functional theory (DFT) are essential to predict the electronic structure of periodic crystalline systems. We will discuss a prediction of chemical doping induced metal-to-insulator transition (MIT) of transition metal perovskites owing to the variation of the electronic occupation. Nevertheless, electronic structure predictions based on DFT are not without limitation as it fails when treating strongly correlated electronic system due to the over-delocalization of valence electrons. In principle, adding on-site Hubbard U corrects this error with a low computational cost. Using an example of a two-dimensional rare-earth MXene, we demonstrate the essence of choosing the appropriate U value self-consistently for the prediction of electronic and magnetic configurations. Furthermore, molecular dynamics (MD) can be employed to study the dynamic evolution of complex condensed systems with thousands to millions of atoms at the atomistic and molecular levels. Carbon fiber manufacturing is an established industry, though the fiber produced achieves only 10% of its theoretical tensile strength. Therefore, optimizing the carbon fiber processing is a pressing topic. To achieve this, we study two steps, spinning and stabilization, of polyacrylonitrile (PAN)-based fiber fabrication at the molecular level using MD. We will discuss the realistic molecular structure of the spun PAN and the properties affected by its structural heterogeneity. Moreover, for the following step, we develop a PAN stabilization simulator, an automated workflow that addresses the underlying chemistry and the molecular-level structure-property relationship, often inaccessible through experiments.</p>

Doped semiconductor systems have for decades provided an excellent platform to study novel concepts in solid state physics such as quantum hall effect, metal-to-insulator transition (MIT), weak localization and many body interaction effects. Doped Si, in particular and doped Ge has been studied extensively to study MIT as a function of dopant concentration or uniaxial stress. Spin transport phenomena have also been probed in bulk doped Si. All the previous studies involved bulk doped semiconductors where the dopants are spread through the bulk of the material. However spatial confinement of dopants in one or more dimensions may lead to a range of exotic quantum phenomena such as an absence of Anderson localization in one and two dimensions, hole-mediated (Nagaoka) ferromagnetism and new modes of quantum transport, when the Fermi energy lies at or close to centre of the band. Since many of these phenomena are inherent to lower dimensions, it has been hard to observe these experimentally in bulk doped crystals of Si and Ge. Recent advances in the monolayer doping techniques with atoms that closely pack on a surface, has made it possible to design a new class of 2D electron systems (2DES) in elemental semiconductors, such as Si and Ge, where the dopant (P) atoms are confined within a few atomic planes. The uniqueness of these systems lies not merely in the planar doping profile in bulk semiconductors that allow versatile designs of nanodevices, such as 1D wires, tunnel gaps and quantum dots, but also that it is now possible to study the interplay of wavefunction overlap and commensurability effects in 2D with unprecedented control. From an application perspective as well these systems are technologically important as they are aimed at being the building blocks of a solid state quantum computer. This thesis deals with investigating the electrical transport properties, both average (resistance) and dynamic (noise) of doped semiconductor systems in 2D delta layers, 1D wires and 0D quantum dots. We find that the 2D δ-layers shows suppressed low frequency noise and the Hooge parameter of delta doped Si is about five to six orders of magnitude lower when compared to bulk doped Si in metallic regime. At low temperatures, the noise arises in these systems due to universal conductance fluctuations. For 1D wires as well we find that the Hooge parameter is one of the lowest among various 1D systems including carbon nanotubes. We identify that charge traps in the Si/SiO2 are responsible for causing noise in δ-doped systems. Then we study the noise and transport in 2D delta layers as a function of doping density (and hence carrier density and interaction). Weak localization corrections to the conductivity and the universal conductance fluctuations were both found to decrease rapidly with decreasing doping in the Si:P and Ge:P delta layers, suggesting a spontaneous breaking of time reversal symmetry driven by strong Coulomb interactions. At low doping density we observe metal-like dependence of resistance on temperature at low temperatures, raising the possibility of a metallic ground state in 2D at 0 K in doped semiconductors. Finally we probe the low density devices (with broken time reversal symmetry) using superconducting Al as ohmic contacts. Anomalous increase in resistance below the superconducting transition temperature of Al and magnetoresistance with a sharp peak at 0 T is observed. Additionally we find that when the Al is superconducting, there exists a non-local resistance in low doped devices.