Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators

Shi, Hongliang; Du, Mao-Hua

doi:10.1103/PhysRevApplied.3.054005

Title: Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators

Journal Article · Tue May 12 00:00:00 EDT 2015 · Physical Review Applied

DOI:https://doi.org/10.1103/PhysRevApplied.3.054005· OSTI ID:1185880

Shi, Hongliang ^[1]; Du, Mao-Hua ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division. Center for Radiation Detection Materials and Systems

Bulk semiconductors and insulators typically have continuous valence and conduction bands. In this paper, we show that valence and conduction bands of a multinary semiconductor or insulator can be split to narrow discrete bands separated by large energy gaps. This unique electronic structure is demonstrated by first-principles calculations in several quaternary elpasolite compounds, i.e., Cs₂NaInBr₆, Cs₂NaBiCl₆, and Tl₂NaBiCl₆. The narrow discrete band structure in these quaternary elpasolites is due to the large electronegativity difference among cations and the large nearest-neighbor distances in cation sublattices. We further use Cs₂NaInBr₆ as an example to show that the narrow bands can stabilize self-trapped and dopant-bound excitons (in which both the electron and the hole are strongly localized in static positions on adjacent sites) and promote strong exciton emission at room temperature. The discrete band structure should further suppress thermalization of hot carriers and may lead to enhanced impact ionization, which is usually considered inefficient in bulk semiconductors and insulators. Finally, these characteristics can enable efficient room-temperature light emission in low-gap scintillators and may overcome the light-yield bottleneck in current scintillator research.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725; DEAC05-00OR22725

OSTI ID:: 1185880

Alternate ID(s):: OSTI ID: 1182797

Journal Information:: Physical Review Applied, Vol. 3, Issue 5; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 42 works

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Electronic shell structures, self-trapped excitons, and defect-bound excitons in Li ₂ B ₁₂ H ₁₂ Du, Mao-Hua; Shi, Hongliang; Zhang, S. B. Journal of Materials Chemistry C, Vol. 7, Issue 45 https://doi.org/10.1039/c9tc04150h	journal	January 2019

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