Intermediate band semiconductors hold the promise to significantly improve the efficiency of solar cells but only if the intermediate impurity band is metallic. We apply a recently developed first principles method to investigate the origin of electron localization in Ti doped Si, a promising candidate for intermediate band solar cells. We compute the critical Ti concentration and compare it against the available experimental data. Although Anderson localization is often overlooked in the context of intermediate band solar cells, our results show that in Ti doped Si it plays a more important role in the metal insulator transition than Mott localization. To this end we have devised a way to gauge the relative strengths of these two localization mechanisms that can be applied to study localization in doped semiconductors in general. Our findings have important implications for the theory of intermediate band solar cells.
Publication Source (Journal or Book title)
Physical Review B
Zhang, Y., Nelson, R., Tam, K., Ku, W., Yu, U., Vidhyadhiraja, N., Terletska, H., Moreno, J., Jarrell, M., & Berlijn, T. (2018). Origin of localization in Ti-doped Si. Physical Review B, 98 (17) https://doi.org/10.1103/PhysRevB.98.174204