Anisotropic Thermal Expansion and Electronic Structure of LiInSe2

Optical quality cm-sized LiInSe2 crystals were grown using the Bridgman-Stockbarger method, starting from pure element reagents, under the conditions of a low temperature gradient of 5-6 degrees/cm and a slight melt overheating. The phase purity of the grown crystal was verified by the powder XRD analysis. The thermophysical characteristics of LiInSe2 were determined by the XRD measurements in the temperature range of 303-703 K and strong anisotropy of the thermal expansion coefficients was established. The following values of thermal expansion coefficients were determined in LiInSe2: alpha(a) = 8.1 (1), alpha(b) = 16.1 (2) and alpha(c) = 5.64 (6) MK-1. The electronic structure of LiInSe2 was measured by X-ray photoelectron spectroscopy. The band structure of LiInSe2 was calculated by ab initio methods.

Automated summary

In this study, optical quality cm-sized LiInSe2 crystals were grown using the Bridgman-Stockbarger method. The phase purity of the grown crystal was confirmed using powder XRD analysis. The thermophysical characteristics of LiInSe2 were determined and its strong anisotropy in thermal expansion coefficients was established. The electronic structure of LiInSe2 was measured using X-ray photoelectron spectroscopy and its band structure was calculated using ab initio methods.