Strained band edge characteristics from hybrid density functional theory and empirical pseudopotentials: GaAs, GaSb, InAs and InSb

Creative Commons License

Cakan A., SEVİK C., BULUTAY C.

JOURNAL OF PHYSICS D-APPLIED PHYSICS, cilt.49, sa.8, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 49 Sayı: 8
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1088/0022-3727/49/8/085104
  • Dergi Adı: JOURNAL OF PHYSICS D-APPLIED PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: strain in semiconductors, deformation potential, electronic band structure, density functional theory, hybrid functionals, empirical pseudopotential method, INITIO MOLECULAR-DYNAMICS, DEFORMATION POTENTIALS, ELECTRONIC-STRUCTURE, SEMICONDUCTORS, PARAMETERS, GE, STATES
  • Anadolu Üniversitesi Adresli: Evet

Özet

The properties of a semiconductor are drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their electronic band structure and deformation potentials subject to various strains based on hybrid density functional theory. Guided by these first-principles results, we develop strain-compliant local pseudopotentials for use in the empirical pseudopotential method (EPM). We demonstrate that the newly proposed empirical pseudopotentials perform well close to band edges and under anisotropic crystal deformations. Using the EPM, we explore the heavy hole-light hole mixing characteristics under different stress directions, which may be useful in manipulating their transport properties and optical selection rules. The very low 5 Ry cutoff targeted in the generated pseudopotentials paves the way for large-scale EPM-based electronic structure computations involving these lattice mismatched constituents.