As representative new enegy conversion materials, semiconductor optoelectronic materials have gained much attention in the fields of energy science and technology at present. They have shown great promising applications in solar cells, optical detectors, laser diodes, light emitting diodes, etc. By developing effective theoretical models and exact numerical methods, we investigate the optoelectronic properties of novel semiconductor materials and explore the underlying physical mechanisms, which aims to provide the theoretical basis in designing new optoelectronic devices with high performance.