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1. Thermodynamical study of Boron doped CeX3 (X=Pd, Rh).

Author

Sharma, Ramesh, Dwivedi, Shalini, and Sharma, Yamini

Subjects
BORON, DOPING agents (Chemistry), THERMODYNAMICS, DENSITY functional theory, DENSITY of states
Abstract

The structural, electronic, thermal, and optical properties of cubic non magnetic CeX3(X=Pd, Rh) compounds which crystallize in the Au3Cu structure have been studied using the projected augmented wave (PAW) method within the density functional theory (DFT) with generalized gradient approximation (GGA) for exchange correlation potential. In this paper we have calculated the band structure which are interpreted using the density of states. The optical properties such as extinction coefficients clearly illustrate the changes in CeX3 due to intercalation of boron. Lattice instability is observed in CePd3B from the calculated dynamical properties. [ABSTRACT FROM AUTHOR]

Published
2016
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2. Experimental and theoretical investigation of pure and (Co,Sr) co-doped CdS system for optoelectronics applications: A quantitative comparison.

Author

Abuhusain, Ashwaq, Abdulaziz, Fahad, Gandouzi, M., Alshammari, Abdullah S., Bouzidi, M., Mohamed, Mansour, and Khan, Z.R.

Subjects
*DOPING agents (Chemistry), *OPTOELECTRONICS, *RADIOGRAPHIC films, *DENSITY functional theory, *SPIN polarization, *BAND gaps
Abstract

This work reports an experimental and theoretical investigation of pure, Sr, and (Sr,Co) co-doped CdS systems. Pure and co-doped CdS nanostructure thin films were grown with varying Co doping concentrations by sol-gel spin coating method. X-ray diffractograms of the films reveal that the films grow along (002) plane and the crystallites sizes were about ∼3–6 nm. The band gaps of the films were obtained in order of 2.30–2.48 eV and a blue shift in the band gap with co-doping was observed in comparison with Sr:CdS system. In addition, pure and co-doped CdS system were also investigated via density functional theory. Initially, pure and co-doped CdS systems were optimized using WIEN2k software based on density functional theory. The calculated optical properties and band gap reveal a close agreement with the experimental results. The (Sr,Co) co-doped CdS shows the spin polarization effect on the valence band which makes this materials suitable for optoelectronics and spintronics applications. [ABSTRACT FROM AUTHOR]

Published
2023
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