First-principles band-structure calculations and X-ray photoelectron spectroscopy studies of the electronic structure of TlPb₂Cl₅

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• 作者：O.Y. Khyzhun ; V.L. Bekenev ; N.M. Denysyuk ; O.V. Parasyuk ; A.O. Fedorchuk
• 关键词：Semiconductors ; Electronic band structure ; X-ray diffraction ; Ab initio calculations
• 刊名：Journal of Alloys and Compounds
• 出版年：2014
• 出版时间：5 January, 2014
• 年：2014
• 卷：582
• 期：Complete
• 页码：802-809
• 全文大小：2293 K

文摘

We report on first-principles calculations of total and partial densities of states of atoms constituting TlPb₂Cl₅ using the full potential linearized augmented plane wave (FP-LAPW) method. The calculations reveal that the valence band of TlPb₂Cl₅ is dominated by contributions of the Cl 3p-like states, which contribute mainly at the top of the valence band with also significant contributions throughout the whole valence-band region. In addition, the bottom of the conduction band of TlPb₂Cl₅ is composed mainly of contributions of the unoccupied Pb 6p-like states. Our FP-LAPW data indicate that the TlPb₂Cl₅ compound is an indirect-gap material with band gap of 3.42 eV. The X-ray photoelectron core-level and valence-band spectra for pristine and Ar⁺ ion-irradiated surfaces of a TlPb₂Cl₅ polycrystalline sample were measured. The measurements reveal high chemical stability and confirm experimentally the low hygroscopicity of TlPb₂Cl₅ surface.