Title: Electronic structure and elastic properties of Cd₁₆Se₁₅Te solid state solution: first principles study
Author(s):

	A. I. Kashuba (Lviv Polytechnic National University, 12 Bandera Str., 79013 Lviv, Ukraine),
	B. Andriyevsky (Koszalin University of Technology, 2 Sniadeckich Str., 75-453 Koszalin, Poland),
	H. A. Ilchuk (Lviv Polytechnic National University, 12 Bandera Str., 79013 Lviv, Ukraine),
	R. Yu. Petrus (Lviv Polytechnic National University, 12 Bandera Str., 79013 Lviv, Ukraine),
	T. S. Malyi (Ivan Franko National University of Lviv, 8 Kyryla and Mefodiya Str., 79005 Lviv, Ukraine),
	I. V. Semkiv (Lviv Polytechnic National University, 12 Bandera Str., 79013 Lviv, Ukraine)

The electronic band structure and elastic properties of the Cd₁₆Se₁₅Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original binary compound CdSe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin-orbit effective masses and reduced mass in G point are calculated. In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated. The Young modulus, shear modulus, bulk modulus and Poisson ratio are calculated theoretically. Based on the results of elastic coefficients, the value of acoustic velocity and Debye temperature is obtained.

Key words: solid state solution, electron band structure, effective mass, elastic properties, Debye temperature

Full text [pdf]

<< List of papers