arXiv subjects

A. K. Kushwaha

Publications and source records attributed to A. K. Kushwaha.

3 recordsLinked to original sources

arXiv2021

Investigating the theoretical performance of Cs$_2$TiBr$_6$-based perovskite solar cell with La-doped BaSnO$_3$ and CuSbS$_2$ as the charge transport layers

A lead-free, completely inorganic, and non-toxic Cs2TiBr6-based double perovskite solar cell (PSC) was simulated via SCAPS 1-D. La-doped BaSnO3 (LBSO) was applied as the electron transport layer (ETL) unprecedentedly in the simulation study of PSCs, while CuSbS2 was utilized as the hole transport layer (HTL). wxAMPS was used to validate the results of SCAPS simulations. Moreover, the first-principle density function theory (DFT) calculations were performed for validating the 1.6 eV bandgap of the Cs2TiBr6 absorber. To enhance the device performance, we analyzed and optimized various parameters of the PSC using SCAPS. The optimum thickness, defect density, and bandgap of the absorber were 1000 nm, 1013 cm-3, and 1.4 eV, respectively. Furthermore, the optimum thickness, hole mobility, and electron affinity of the HTL were 400 nm, 102 cm2V-1s-1, and 4.1 eV, respectively. However, the ETL thickness had a negligible effect on the device's efficiency. The optimized values of doping density for the absorber layer, HTL, and ETL were 1015, 1020, and 1021 cm-3, respectively. Herein, the effect of different HTLs was analyzed by matching up the built-in voltage (Vbi) in respect of the open-circuit voltage (VOC). It was found that the Vbi was directly proportional to the VOC, and CuSbS2 was the champion in terms of efficiency for the PSC. The optimum work function of metal contact and temperature of the PSC were 5.9 eV and 300 K, respectively. After the final optimization, the device achieved an exhilarating PCE of 29.13%.

physics.app-ph↗

arXiv2021

Ab-initio investigations for Structural, Mechanical, Optoelectronic, and Thermoelectric properties of Ba2SbXO6 (X=Nb, Ta) compounds

We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were performed through the first-principles density functional theory (DFT). The obtained values for the elastic constants reveal the mechanical stability of the studied compounds. The calculated data of bulk modulus (B), shear modulus (G), and Young's modulus (E) for Ba2SbTaO6 are found to be greater than those of Ba2SbNbO6. The ratio of Bulk to shear ratio (B/G) shows that Ba2SbNbO6 and Ba2SbTaO6 are ductile. The computed electronic band structure reveals the semiconducting nature of both compounds. We have also studied the electron relaxation time-dependent thermoelectric properties, such as Seebeck coefficient, thermal conductivity, electrical conductivity, thermoelectric power factor, and the figure of merit as a function of chemical potential at various temperatures for p-type and n-type charge carriers. The high absorption spectra and good figure of merit (ZT) reveal that both the studied compounds, Ba2SbXO6 (X = Nb, Ta) are promising materials for photovoltaic and thermoelectric applications. The calculated SLME of 26.8% reveals that Ba2SNbO6 is an appealing candidate for single-junction solar cells.

cond-mat.mtrl-sci↗

arXiv2010

Heterogeneous nucleation and metal-insulator transition in epitaxial films of NdNiO$_3$

We have investigated the temperature driven first order metal-insulator (M-I) transition in thin films of NdNiO$_3$ and have compared it with the bulk behavior. The M-I transition of thin films is sensitive to epitaxial strain and a partial relaxation of epitaxial strain creates an inhomogeneous strain field in the films which broadens the M-I transition. Both the thin film and the bulk samples exhibit non equilibrium features in the transition regime which are attributed to the presence of high temperature metallic phases in their supercooled state. The degree of supercooling in the thin films is found to be much smaller than in the bulk which suggests that the metal insulator transition in the thin film occurs through heterogeneous nucleation.

cond-mat.mes-hall↗