Investigation of Electronic Mechanical Phonon and Thermal properties of Chalcogenide based Delafossite compounds

Abstract

We have investigated structural, electronic, lattice dynamical, mechanical, optical, and thermal newlineproperties of delafossite based chalcogenide compounds. The detailed work has been carried newlineout to show the potentiality of the chalcogenide compounds. Herein, we consider rhodium based newlinecopper (Cu) and silver (Ag) chalcogenide to display potential applications in the field of newlineoptoelectronics. Moreover, thorough study on structural and lattice dynamical properties of newlineABX2 (A = Cu, Ag; B = Rh; and X = S, Se, Te) compound is done. Present study demonstrates newlinethe dynamical stability of the rhodium based Cu and Ag chalcopyrites, which does not display newlineimaginary frequencies in the entire Brillouin zone (BZ) of the phonon dispersion curve. newlineFurthermore, calculated electronic band structure reveals all the considered compounds are newlinesemiconductors and possess an indirect band gap in the range of 0.7 eV to 1.85 eV. Moreover, newlinethe calculated electronic band gap motivated us to determine the optical properties. newlineAdditionally, potentiality in the optical properties further leads us to investigate basic solar cell newlinedevice performance parameters such as open circuit voltage, short circuit current, fill factor, newlineand efficiency for the nominee compounds. Furthermore, potential in oxychalcopyrite (see newlinesection 1.4.3) drove us to determine the optical properties. In this regard, we predicted stable newlineCu and Ag based rhodium chalcogenide and oxychalcogenides compounds, which not only newlineshow potential in optoelectronic devices but also display applicability as an absorber layer in newlinephotovoltaic cells. Present work not only opens up the new optoelectronic and structural newlinefeatures of delafossite based chalcogenide and oxychalcogenides compounds but also opens an newlineera of new p type oxides. All these scrutinized compounds in present thesis are crystallized newlinein rhombohedral (and#119877;3and#773; newlineand#119898;). It is well understood from this work that the replacement of chalcogen newlineatoms at the place of oxygen in the traditional delafossite (ABO2) not only increases the