Abstract:In the present paper, density functional theory (DFT) based calculations have been performed to predict the stability, electronic, and optical properties of Ga-rich ordered defect compounds (ODCs). The calculated lattice constants, bulk modulus, their pressure derivatives, and optical constants show good agreement with available experimental data. The hybrid exchange correlations functional have been considered to calculate ground state total energy and energy band gap of the material. The calculated formation… Show more
“…Due to the self-compensating nature of vacancies in this system, one can prepare CQDs with varied compositions without affecting the structural parameters. 20 A series of quaternary ZCGS CQDs were prepared following similar steps by adding 0.5, 1, 1.5 and 2 mmol ZnCl 2 to the core synthesis. Due to the comparable ionic radii of cations, Zn 2+ (0.6 Å) ions can substitute for Cu + (0.6 Å) and/or Ga 3+ (0.62 Å) in the CGS structure.…”
“…Due to the self-compensating nature of vacancies in this system, one can prepare CQDs with varied compositions without affecting the structural parameters. 20 A series of quaternary ZCGS CQDs were prepared following similar steps by adding 0.5, 1, 1.5 and 2 mmol ZnCl 2 to the core synthesis. Due to the comparable ionic radii of cations, Zn 2+ (0.6 Å) ions can substitute for Cu + (0.6 Å) and/or Ga 3+ (0.62 Å) in the CGS structure.…”
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