Two-dimensional (2D) materials have gained vast interest in nanotechnology since these materials exhibit extraordinary properties due to electron confinement. Starting with graphene, many other 2D materials with characteristics of metals, semiconductors, insulators, and their magnetic analogues have been studied over the years. Insulators show importance as dielectric layers. Low dimensional metallic materials are used in electrical conduction. Ultra-thin semiconductors have variety of potential applications due to their characteristic band gap. Magnetic analogues of low dimensional materials are used in spintronics, offering high frequency, controllable switching. In addition, defects in these materials alter their physical properties and the concept can be adopted in order to use in different practices. Therefore it is important to study array of such materials and consider the alteration in their lattice theoretically and experimentally. In this thesis, first-principles calculations are used to predict insulating calcium halide single-layers are predicted, determine the effects of strain and V dopant in recently synthesized magnetic semiconducting VI3 single-layers, propose synthesis of magnetic, semiconducting manganese fluorides from manganese dichalcogenides, investigate the affects of defects and simulate scanning tunneling microscopy images in order to compare with experimental results, and finally to determine rather the detection of volatile organic compounds (VOC) such as methanol and ethanol by graphene-based sensors is feasible or not. Experiments are carried out to construct and further investigate the mechanism of VOC detection and working, highly sensitive alcohol sensors.