TY  - JOUR
TI  - First-principles study of XGeO3 (X = Zn, Cd): Semiconducting
      perovskites for optoelectronic and thermoelectric applications
T2  - Semiconductor Physics, Quantum Electronics & Optoelectronics
AU  - A.U. Haq
AU  - M.N. Tabassam
AU  - N. Ahmed
AU  - A. Shahzad
AU  - J. Qu
AU  - S. Golovynskyi
VL  - 29
IS  - 2
SP  - 136
EP  - 145
PY  - 2026
DA  - 2026
AB  - The structural, mechanical, electronic, thermodynamic, optical,
      and thermoelectric properties of zinc germanate (ZnGeO3) and
      cadmium germanate (CdGeO3) are theoretically predicted using
      first-principles calculations based on density functional theory
      (DFT). We examined the crystal and electronic band structures, as
      well as optical and thermoelectric properties. Both compounds have
      the perovskite structure with lattice parameters of 3.68 Å for
      ZnGeO3 and 3.74 Å for CdGeO3. The ZnGeO3 is more stable, with a
      minimal energy of 15832.079 Ry versus 15832.062 Ry for CdGeO3. The
      electronic band structure shows direct bandgaps of 2.8 eV for
      ZnGeO3 and 3.1 eV for CdGeO3, confirming their semiconducting
      nature. The calculated optical properties include the dielectric
      function and absorption coefficient. CdGeO3 has higher absorption
      peaks within the UV range. Thermoelectric performance is moderate,
      with the figure of merit values of 0.53 for ZnGeO3 and 0.59 for
      CdGeO3 at room temperature. These compounds show promise for
      optoelectronic applications, while their thermoelectric efficiency
      remains limited.
KW  - perovskite
KW  - DFT
KW  - first-principles calculations
KW  - electronic properties
KW  - optical properties
KW  - thermoelectric properties
DO  - 10.15407/spqeo29.02.136
UR  - http://journal-spqeo.org.ua/n2_2026/v29n2-p136-145.pdf
ER  -