Origin of localization in Ti-doped Si

作     者：Yi Zhang R. Nelson K.-M. Tam W. Ku U. Yu N. S. Vidhyadhiraja H. Terletska J. Moreno M. Jarrell T. Berlijn 

作者机构：Department of Physics & Astronomy Louisiana State University Baton Rouge Louisiana 70803 USA Center for Computation & Technology Louisiana State University Baton Rouge Louisiana 70803 USA Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany Department of Physics and Astronomy Shanghai Jiao Tong University Shanghai 200240 China Department of Physics and Photon Science GIST Gwangju 61005 South Korea Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore-560064 India Department of Physics and Astronomy Middle Tennessee State University Murfreesboro Tennessee 37132 USA Center for Nanophase Materials Sciences Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA Computer Science and Mathematics Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA 

出 版 物：《Physical Review B》 (Phys. Rev. B)

年 卷 期：2018年第98卷第17期

页      面：174204-174204页

核心收录：

基　　金：DOE Office of Science Office of Basic Energy Sciences U.S. Department of Energy, USDOE Office of Science, SC 

主　　题：Anderson localization Localization Disordered systems Solar cells First-principles calculations 

摘      要：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.