Короткий опис(реферат):
The self-consistent band structure calculation of PbSnS3 and PbGeS3 ternary
compounds with the mixed cation coordination was performed using the ab initio density
functional theory method. It has been found that both compounds are indirect-gap
semiconductors. The calculated band-gap widths are Egi = 0.75 eV for PbSnS3 and Egi =
1.96 eV for PbGeS3. It was performed the analysis of partial contributions to the total
density of electronic states, which allowed to identify the genetic nature of valence and
conduction bands. The feature of the structure of occupied energy bands in these
compounds is the presence of isolated quasi-core d-band of lead atoms and the
contribution of Pb6s-states of lone-electron pair to the top of valence band as well as to
the second occupied subband. The electron density maps in the different planes have
been analyzed. They clearly demonstrate presence of covalent-ionic bond character
within the infinite chains and ribbons with prevailing charge concentration on Ge–S,
Sn–S, Pb–S bonds, and a weak van der Waals bond component with participation of
lone-electron pair of lead between layers as well as ribbons.
Суть розробки, основні результати:
Bletskan, M. M. Elektronic structure of PbSnS3 and PbGeS3 semiconductor compounds with the mixed cation coordination / M. M. Bletskan, D. I. Bletskan, V. M. Kabatsii
// Semiconduktor Physics, Quantum Electronics & Optoelectronics : международный научный журнал. - Kyiv, 2015. - V.18, №1. - С.12-19.