Transparent conductive oxides (TCOs) play important roles in information and energy technologies. In the photovoltaic (PV) community, they are normally required to provide sufficient lateral carrier transport towards metal electrodes at the illumination side. Thus, a trade­off between optical and electrical properties is of critical importance in relevant device fabrications. So far, within the PVMD group, the investigation on TCOs has been mainly focused from an experimental perspective. In this thesis, a firstprinciples approach based on DFT software is investigated to obtain the self­consistent opto­-electrical properties of TCOs. A comprehensive study is carried out to understand the fundamentals of DFT software, as this is crucial to get reliable results from it. Within the PVMD group, the DFT method is applied on the indium­oxide (IO) host material. It was found that referable results for the (partial) density of states and band structure could be obtained for this structure using the PBE exchange­correlation (XC) functional. The dielectric function could be obtained by combining the PBE and HSE06 XC functional through the PHSmethod. Based on a preliminary validation of IO, two case studies are carried out. In these case studies, it is investigated if DFT can be used to compare the opto­-electrical properties of different doping types and ratios. This is done for post­transition metals (Sn), transition metals (W and Mo) and anionic doping (F). By observing the partial density of states of each element, it was found that significant hybridization of dopant states with the CBM of the IO host states occurs for the cases of Sn­ and F­doping. Such disturbance in the host conduction band may lead to detrimental influences to the opto­-electrical properties of corresponding TCOs. However, in the cases of W­ and Mo­doped TCOs at commonly used doping concentrations, no hybridization between dopant states and the host conduction band was observed. Furthermore, physical parameters of different TCOs at different doping levels are extracted and compared, such as band gap, effective electron mass, work function and dielectric functions. These results may provide supportive and indicative information for the experimental work. This thesis work has successfully introduced DFT calculation into TCO investigations within our research group. Although the preliminary results were not sufficiently accurate to predict the opto­-electrical properties of the TCOs in a quantitative way, the qualitative trend can still be used as guidance and support for explaining experimental results. However, many challenges still remain, especially for determining some optical properties like the band gap and dielectric function. Further research is still needed to improve the proposed method.