Insight into the optoelectronic and thermoelectric properties of Ca-based Zintl phase CaCd2X2 (X = P, As) from first principles calculation

Belfarh T., Batouche M., Seddik T., UĞUR G., Bin Omran S., Bouhemadou A., ...Daha Fazla

PHYSICA B-CONDENSED MATTER, cilt.538, ss.35-46, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 538
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.physb.2018.03.013
  • Dergi Adı: PHYSICA B-CONDENSED MATTER
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.35-46
  • Anahtar Kelimeler: Zintl compounds, TB-mBJ, Structural properties, Electronic properties, Optical properties, Thermoelectric properties, AB2X2 COMPOUNDS, SEMICONDUCTORS, ENERGY, GAP
  • Gazi Üniversitesi Adresli: Evet

Özet

We have studied the structural, optical, electronic and thermoelectric properties of the CaCd2X2 (X = P, As) compounds by using the full-potential augmented plane wave plus local orbitals method (FP-APW + lo). The exchange-correlation potential was treated using both the gradient generalized approximation (WC-GGA) and local density approximation (LDA). The estimated structural parameters, including the lattice parameters and internal coordinates agree well with the available experimental data. Our computed band structure shows that both studied compounds are semiconductors, with direct band gaps (Gamma-Gamma) of approximately 1.78 eV and 1.2 eV for CaCd2P2 and CaCd2As2, respectively, using GGA-TB-mBJ approach. The calculated optical spectra reveal a strong response of these materials in the energy range between the visible light and extreme UV regions, making them a good candidate for optoelectronic devices. Thermoelectric parameters, such as thermal conductivity, electrical conductivity, Seebeck coefficient, power factor and figure of merit were calculated. We note that both the CaCd2P2 and CaCd2As2 compounds show promising thermoelectric properties.