Structural, Mechanical, Electronic and Optical Properties of KNaY (Y = S, Se and Te) as Ferroelectric Compounds

The purpose of this work is an exploration of new materials which show ferroelectric behavior. We have analyzed the structural, mechanical, electronic, and optical properties of ternary inter-alkali chalcogenide compounds KNaY (Y = S, Se and Te) using the first principal calculations. The atomic positions and structural parameters are in agreement with other studies. The elastic parameters designate that these compounds have a fragile behavior on the other hand. The electronic band structure calculations suggest that these compounds are semiconductors with a direct energy band gap and anionic character, in agreement with literature data. The optical properties show that these compounds can be a good candidate for optoelectronic devices.