Single crystal growth and the electronic structure of TlPb2Br5

• High-quality TlPb2Br5 single crystal has been synthesized.
• XPS data reveal high chemical stability and low hygroscopicity of TlPb2Br5 surface.
• Electronic structure of TlPb2Br5 is calculated by the FP-LAPW method.
• The FP-LAPW results indicate that the TlPb2Br5 compound is an indirect-gap material.

We report on measurements of the X-ray photoelectron core-level and valence-band spectra for pristine and Ar+-ion irradiated surfaces of a TlPb2Br5 single crystal grown by the Bridgman–Stockbarger method. The present X-ray photoelectron spectroscopy results reveal high chemical stability of TlPb2Br5 single crystal surface. Total and partial densities of states of atoms constituting TlPb2Br5 are calculated using the full potential linearized augmented plane wave (FP-LAPW) method. The FP-LAPW data indicate that dominant contributors in the valence band of TlPb2Br5 are the Br 4p-like states: their contributions dominate at the top and in the central portion of the valence band with also significant contributions throughout the whole valence-band region. The bottom of the conduction band is composed mainly of contributions of the unoccupied Pb 6p-like states. In addition, our FP-LAPW calculations reveal that TlPb2Br5 is an indirect-gap material with band gap of 2.92 eV.

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