Anisotropic Thermal Expansion and Electronic Structure of LiInSe(2)

Optical quality cm-sized LiInSe(2) 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 LiInSe(2) 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 LiInSe(2): α(a) = 8.1 (1), α(b) = 16.1 (2) and α(c) = 5.64 (6) MK(−1). The electronic structure of LiInSe(2) was measured by X-ray photoelectron spectroscopy. The band structure of LiInSe(2) was calculated by ab initio methods.