Origin of localization in Ti-doped Si

Zhang, Yi; Nelson, Ryky; Tam, Ka -Ming; Ku, Wei; Yu, U.; Vidhyadhiraja, N. S.; Terletska, Hanna; Moreno, Juana; Jarrell, Mark; Berlijn, Tom

doi:10.1103/PhysRevB.98.174204

Title: Origin of localization in Ti-doped Si

Journal Article · 09 November 2018 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.98.174204 · OSTI ID:1484099

Zhang, Yi ^[1]; Nelson, Ryky ^[2]; Tam, Ka -Ming ^[1]; Ku, Wei ^[3]; Yu, U. ^[4]; Vidhyadhiraja, N. S. ^[5]; Terletska, Hanna ^[6]; Moreno, Juana ^[1]; Jarrell, Mark ^[1];

^[7]

Louisiana State Univ., Baton Rouge, LA (United States)
RWTH Aachen Univ., Aachen (Germany)
Shanghai Jiao Tong Univ., Shanghai (China)
GIST, Gwangju (South Korea)
Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore (India)
Middle Tennessee State Univ., Murfreesboro, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Intermediate band semiconductors hold the promise to significantly improve the efficiency of solar cells but only if the intermediate impurity band is metallic. In this work, 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725; SC0017861; AC02-05CH11231

OSTI ID:: 1484099

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 17 Vol. 98; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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