Band Structure and Charge Density Distribution of Cubic Face‐Centred TlI Single Crystals

Dovgiǐ, Ya. O.; Kityk, I.V.; Kolinko, M. I.; Krochuk, A. S.; Франів, А. В.; Zamorskii, M. K.

doi:10.1002/pssb.2221670225

Cited by 11 publications

(2 citation statements)

References 15 publications

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“…The pure phase of Tl 4 CdI 6 is yellow in transmitted light, in agreement with the band gap. Likewise, the colors of red and black correspond to the absorption of the low photon energy at 2.28 eV, which comes from the encapsulated α-TlI impurity discussed above. The band gap of β-TlI , is 2.75 eV.…”

Section: Resultsmentioning

confidence: 99%

Crystal Growth of Tl₄CdI₆: A Wide Band Gap Semiconductor for Hard Radiation Detection

Wang

Liu

Peters

et al. 2014

Crystal Growth & Design

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We report the synthesis, physical characterization, and crystal growth of Tl 4 CdI 6 . We show that this material has good photoconductivity and is a promising semiconductor for room temperature X-ray and γ-ray detection. Large single crystals were grown by the vertical Bridgman method and cut to dimensions appropriate for detector testing. Single crystal X-ray diffraction refinements confirm that Tl 4 CdI 6 crystallizes in the tetragonal crystal system with a centrosymmetric space group of P4/mnc, with a calculated density of 6.87 g/cm 3 . Thermal analysis and high-temperature synchrotron powder diffraction studies were used to determine phase relationships and crystallization behavior during crystal growth. We have elucidated the reason for different colors encountered when synthesizing or growing single crystals of Tl 4 CdI 6 (yellow, red, and black), and it is the presence of a small amount of TlI impurity. We report proper crystal growth conditions to obtain essentially pure yellow Tl 4 CdI 6 crystals. The material having the yellow color has a band gap of 2.8 eV. First-principles density functional theory calculations indicate a direct band gap at the Γ point of the Brillouin zone. The Tl 4 CdI 6 crystals have a resistivity of 10 10 Ω•cm. Photoconductivity measurements on the as-grown crystals show mobility-lifetime product on the order of 10 −4 cm 2 /V for both electrons and holes. The promising detector properties of this material are confirmed by preliminary measurements showing a clear spectral response to an Ag X-ray source, which classifies Tl 4 CdI 6 as an emerging material for radiation detection.

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Section: Resultsmentioning

confidence: 99%

Crystal Growth of Tl₄CdI₆: A Wide Band Gap Semiconductor for Hard Radiation Detection

Wang

Liu

Peters

et al. 2014

Crystal Growth & Design

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“…The solution (diagonalization) of the secular equation set (Equation (2)) was done by applying a modified Jacobi method QL [12]. Additional plane waves from an extended Lowdin basis set were included during the calculations.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Band Structure Simulations of the Photoinduced Changes in the MgB2:Cr Films

et al. 2015

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An approach for description of the photoinduced nonlinear optical effects in the superconducting MgB2:Cr2O3 nanocrystalline film is proposed. It includes the molecular dynamics step-by-step optimization of the two separate crystalline phases. The principal role for the photoinduced nonlinear optical properties plays nanointerface between the two phases. The first modified layers possess a form of slightly modified perfect crystalline structure. The next layer is added to the perfect crystalline structure and the iteration procedure is repeated for the next layer. The total energy here is considered as a varied parameter. To avoid potential jumps on the borders we have carried out additional derivative procedure.

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Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds

Reshak

Kityk

Ebothé

et al. 2013

Journal of Alloys and Compounds

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Band Structure and Charge Density Distribution of Cubic Face‐Centred TlI Single Crystals

Cited by 11 publications

References 15 publications

Crystal Growth of Tl₄CdI₆: A Wide Band Gap Semiconductor for Hard Radiation Detection

Crystal Growth of Tl₄CdI₆: A Wide Band Gap Semiconductor for Hard Radiation Detection

Band Structure Simulations of the Photoinduced Changes in the MgB2:Cr Films

Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds

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Band Structure and Charge Density Distribution of Cubic Face‐Centred TlI Single Crystals

Cited by 11 publications

References 15 publications

Crystal Growth of Tl4CdI6: A Wide Band Gap Semiconductor for Hard Radiation Detection

Crystal Growth of Tl4CdI6: A Wide Band Gap Semiconductor for Hard Radiation Detection

Band Structure Simulations of the Photoinduced Changes in the MgB2:Cr Films

Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds

Contact Info

Product

Resources

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Crystal Growth of Tl₄CdI₆: A Wide Band Gap Semiconductor for Hard Radiation Detection

Crystal Growth of Tl₄CdI₆: A Wide Band Gap Semiconductor for Hard Radiation Detection