XPS Study and First-Principles Calculations of the Structural and Electronic Properties of Type-VIII Clathrates Ba8Ga16-xCuxSn30

De Cong Li; Yan Hong Quan; De Hua Ren; Shu Kang Deng

doi:10.4028/www.scientific.net/AMR.1058.97

Paper Titles

Borneol-Shellac Nanofiber Membranes Fabricated Using a Modified Coaxial Electrospinning
p.78

Preparation and Characterization of Calcium-Magnesium Phosphate Cements
p.83

The Influence of Etching Time on the Surface Morphology of Electroless Nickel Plated Acrylic Resins Microsphere
p.89

A Noise Removal Method in Measurement of Particle Size Distribution by the Shifrin-Transform
p.93

XPS Study and First-Principles Calculations of the Structural and Electronic Properties of Type-VIII Clathrates Ba₈Ga_16-xCu_xSn₃₀
p.97

First-Principles Calculation of Tetragonal Phase Properties of ZnO under High-Pressure
p.102

Structural and Magnetic Properties of New Type Ca_xSr_1-_x-yLa_yO•nFe_(2n-z)/_nCo_z/nO₃ Magnets
p.107

Theoretical Study of Structural, Elastic Properties and Phase Transitions of Cu₂ZnSnS₄
p.113

Effect of Different CaF₂ Powder on Micromechanism and Dissolution Rates of CaF₂ Block
p.118

HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1058XPS Study and First-Principles Calculations of the...

XPS Study and First-Principles Calculations of the Structural and Electronic Properties of Type-VIII Clathrates Ba₈Ga_16-xCu_xSn₃₀

Abstract:

In the present work we report on the Single-crystal samples synthesis of type-VIII clathrates Ba₈Ga_16−xCu_xSn₃₀ (x = 0, 0.75, 1, 1.5, 2) by the Sn-flux method and the effects of Cu doping Ba₈Ga₁₆Sn₃₀ have been investigated using x-ray photoemission spectroscopy (XPS). The structural and electronic properties have been studied by first-principles method based on the density-functional theory. We found that the Cu doping induced rearrangement of host-cage configuration, and consequently change of the electron transport properties. It was found that the binding energies for the Ba₈Ga_16−xCu_xSn₃₀ series decrease with increasing Cu substitution, resulting in a decrease of stability. Calculations indicate that these alloys are all indirect gap semiconductors and the band gap increases with increasing Cu content. Theoretical results indicate that Cu doping Ba₈Ga_16−xCu_xSn₃₀ should be p-type semiconductors, which does not agree with the previous experimental results.