Stable ultra-thin CdTe crystal: A robust direct gap semiconductor

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Iyikanat F., Akbali B., Kang J., Senger R., Selamet Y., Sahin H.

Journal of Physics Condensed Matter, cilt.29, sa.48, 2017 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 29 Sayı: 48
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1088/1361-648x/aa957e
  • Dergi Adı: Journal of Physics Condensed Matter
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: first principle calculations, II-VI materials, direct gap semiconductors, ultra-thin materials
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Dokuz Eylül Üniversitesi Adresli: Hayır

Özet

Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be derived from its bulk counterpart. It is found that this ultra-thin crystal has an 8-atom primitive unit cell with considerable surface reconstructions. Dynamic stability of the structure is predicted based on its calculated vibrational spectrum. Electronic band structure calculations reveal that both electrons and holes in single layer CdTe possess anisotropic in-plane masses and mobilities. Moreover, we show that the ultra-thin CdTe has some interesting electromechanical features, such as strain-dependent anisotropic variation of the band gap value, and its rapid increase under perpendicular compression. The direct band gap semiconducting nature of the ultra-thin CdTe crystal remains unchanged under all types of applied strain. With a robust and moderate direct band gap, single-layer CdTe is a promising material for nanoscale strain dependent device applications.