I have prepared Y2O3 nanoparticles doped with 3% Ag & 3% Tb (at. wt. %). Now, how can I know the locations of Ag+ & Y3+ ions in the doped Y2O3 crystal?
Also how we can keep the charge balance in this crystal?
Kindly share your insights...thanks in advance.
You may try to know the %composition and position of the dopant by using the EDX, XRF, XRD, HRTEM, SAED, XPS or Ramman spectra of the doped Y2O3. You can balance the charge of crystal by adjusting molar ratio or stoichiometry of the precursors.
First of all, charge maintenance is the duty of the nature, you need not to worry about it as the material has different mechanisms, such as vacancy formation, to maintain the charge balance.
Regarding knowing the position of the doping atoms, it is important to note that the ions radii, their charge, and the ions coordination are, in most case, the factors that decide the position of the doping atoms. Whenever, these value of the doping element are close to that of the host element then the substitution is expected and vise versa. Based on that, you need to collect data about Ag, Tb, and Y and make some expectations regarding the possible positions of the doping elements. Please note that theoretical study that simulate the structure of your system are a powerful tools to make more reasonable expectations.
To confirm or disqualify the expectations, XRD technique can be used when the dopant concentration is remarkably at high level. there are few "notes" that help you to interpret the XRD patterns including:
1- The symmetric shape of the peaks indicates the replacement of some host atoms by the doing atoms, while, the asymmetric shape indicates interstitial case.
2- The peaks shift to lower or higher 2Ѳ in the case of uniform strains caused by uniform distribution of the substitutional atoms.
3- The peaks broadening indicates a non-uniform strains caused by non-uniform distribution of the substitutional atoms.
Thank you very much to all for your valuable insights....if possible then can you suggest some software to simulate the crystal structure??
Thanks @ImadDisher for your for your valuable suggestions... please suggest me name of softwares to simulate the crystal structure of host lattice with probable positions of dopant ions.
Dear @ Mayank Bhushan
I have no experience in the field of structure simulation, however, I think that my good friend @ Mohammed M. Obeid can give you a good advice.
Thank you dear respected Dr. Imad.
Dear Bhushan, you can use CASTEP code implemented in materials studio package to accurately simulate the effect of Ag+ dopant on the host lattice. You can use coherent potential approximation CPA or Virtual crystal approximation VCA for this purpose based on DFT. The effect of charge can also be simulated.
I wish you both good luck.
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