Impurity-induced deep centers in Tl6SI4

Hongliang Shi, Wenwen Lin, Mercouri G. Kanatzidis, Csaba Szeles, Mao Hua Du

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


Tl6SI4 is a promising material for room-temperature semiconductor radiation detection applications. The history of the development of semiconductor radiation detection materials has demonstrated that impurities strongly affect the carrier transport and that material purification is a critically important step in improving the carrier transport and thereby the detector performance. Here, we report combined experimental and theoretical studies of impurities in Tl6SI4. Impurity concentrations in Tl6SI4 were analyzed by glow discharge mass spectrometry. Purification of the raw material by multi-pass vertical narrow zone refining was found to be effective in reducing the concentrations of most impurities. Density functional theory calculations were also performed to study the trapping levels introduced by the main impurities detected in experiments. We show that, among dozens of detected impurities, most are either electrically inactive or shallow. In the purified Tl6SI4 sample, only Bi has a significant concentration (0.2 ppm wt) and introduces deep electron trapping levels in the band gap. Improvement of the purification processes is expected to further reduce the impurity concentrations and their impact on carrier transport in Tl6SI4, leading to improved detector performance.

Original languageEnglish (US)
Article number145102
JournalJournal of Applied Physics
Issue number14
StatePublished - Apr 14 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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