Energy Structure of β´-phase of Ag8SnSe6 Crystal

Authors I.V. Semkiv1 , B.A. Lukiyanets1 , H.A. Ilchuk1 , R.Yu. Petrus1 , A.I. Kashuba2 , M.V. Chekaylo1

1 Lviv Polytechnic National University, 12, S. Bandera St., 79013 Lviv, Ukraine

2 Ivan Franko National University of Lviv, 8, Kyrylo and Mefodiy St., 79005 Lviv, Ukraine

Issue Volume 8, Year 2016, Number 1
Dates Received 13 November 2015; published online 15 March 2016
Citation I.V. Semkiv, B.A. Lukiyanets, H.A. Ilchuk, et al., J. Nano- Electron. Phys. 8 No 1, 01011 (2016)
DOI 10.21272/jnep.8(1).01011
PACS Number(s) 61.50.Ah, 71.15.Dх, 71.20.Nr
Keywords Chalcogenides (2) , Argyrodite, Energy structure, Density of state (6) , Band gap (29) .
Annotation The crystal structure of Ag8SnSe6 was investigated using X-ray diffraction. Argyrodite Ag8SnSe6 crystallizes in the orthorhombic unit cell with the lattice parameters a = 7,89052 Å, b = 7,78976 Å, c = 11,02717 Å. The energy band structure of Ag8SnSe6 is calculated from the first principles within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Theoretical calculation of the relative coordinates of the atoms in the unit cell good agree with experimental results. Argyrodite is semiconductor with a direct energy gap at G of 0,765 eV. The electron density of state were calculated. The bottom of the conduction band is predominantly formed by the Ag p-states with the lower contribution by the Sn and Se p-states.

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