Cu_(x)Ta_(2-x)O_(5) compositions were investigated for advanced thermoelectric and optical applications,using both simulations and experimental approaches.Density functional theory calculations were performed before t...Cu_(x)Ta_(2-x)O_(5) compositions were investigated for advanced thermoelectric and optical applications,using both simulations and experimental approaches.Density functional theory calculations were performed before the experimental observations to predict the trends of various parameters.Crystal structure analysis confirmed the presence of the orthorhombic Ta_(2)O_(5) phase in all the compositions.The composition and morphology demonstrated impurity-free contents with uniform and crack-free surfaces.Thermoelectric analysis depicted a decrease in Seebeck coefficient from 3.66??V·K^(-1)to 1.91??V·K^(-1)and an increase in the value of specific heat from 0.73 J·K^(-1)·kg^(-1)to 11.6 J·K^(-1)·kg^(-1)upon Cu incorporation in structure.The bandgap was found to reduce from 2.61 to 1.38 e V with Cu-induced electronic states.The real epsilon and static refractive index increased from 3.75 to 4.57 and from 1.93 to 2.11,respectively,with increment in Cu content.The enhanced parameters,focusing on the thermoelectric and optical responses,make these compositions potential candidates for advanced optoelectronic applications.展开更多
基金the Deanship of Research and Graduate Studies at King Khalid University,Saudi Arabia,for funding this study through the Large Groups Project(Grant No.RGP2/2/47)the Deanship of Scientific Research at Northern Border University,Arar,KSA for funding this research work through project number NBU-FFR-2025-1902-02。
文摘Cu_(x)Ta_(2-x)O_(5) compositions were investigated for advanced thermoelectric and optical applications,using both simulations and experimental approaches.Density functional theory calculations were performed before the experimental observations to predict the trends of various parameters.Crystal structure analysis confirmed the presence of the orthorhombic Ta_(2)O_(5) phase in all the compositions.The composition and morphology demonstrated impurity-free contents with uniform and crack-free surfaces.Thermoelectric analysis depicted a decrease in Seebeck coefficient from 3.66??V·K^(-1)to 1.91??V·K^(-1)and an increase in the value of specific heat from 0.73 J·K^(-1)·kg^(-1)to 11.6 J·K^(-1)·kg^(-1)upon Cu incorporation in structure.The bandgap was found to reduce from 2.61 to 1.38 e V with Cu-induced electronic states.The real epsilon and static refractive index increased from 3.75 to 4.57 and from 1.93 to 2.11,respectively,with increment in Cu content.The enhanced parameters,focusing on the thermoelectric and optical responses,make these compositions potential candidates for advanced optoelectronic applications.
