Electronic structure of K2Bi8Se13

Daniel I. Bilc, Paul Larson, S. D. Mahanti, M. G. Kanatzidis

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

K2Bi8Se13 belongs to a class of complex Bi-Te-Se systems which show great potential for thermoelectric performance. This compound forms in two distinct phases α-K2Bi8Se13 (triclinic with space group P-1) and β-K2Bi8Se13 (monoclinic with space group P 21/m). In the β-phase, there is substantial disorder at four sites in the unit cell, occupied by two K and two Bi atoms. To understand the electronic properties of these two different phases we have carried out band structure calculations within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spin-orbit interaction (SOI) was incorporated using a second variational procedure. The α-phase is found to be a semiconductor with an indirect band gap of 0.47eV. For the β-phase we have chosen two different ordered structures. The system is a semi-metal for one of the structures whereas for the other, it is a narrow gap semiconductor with a gap of 0.38eV in the absence of SOI, but the gap collapses and the system becomes a semimetal with low density of states at the Fermi energy when SOI is included.

Original languageEnglish
Pages (from-to)413-418
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume691
Publication statusPublished - Jan 1 2002

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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