First-principles investigations on the structural, optoelectronic, mechanical and transport properties of new stable lead-free double perovskites Cs2BB′ I6 (B= Ag/Rb …
Lead-free perovskite halides offer a promising alternative due to the successful replacement
of lead-based perovskites in various applications. Density functional theory simulations have …
of lead-based perovskites in various applications. Density functional theory simulations have …
A computational approach to correlate the physical attributes of lead-free Rb2XRhF6 (X= Li, Ag) double perovskite halides for optoelectronics and renewable energy …
The potential of perovskite halides revolutionized the field of optoelectronics and energy
conversion. In the present work, the physical characteristics of Rb 2 XRhF 6 (X= Li, Ag) have …
conversion. In the present work, the physical characteristics of Rb 2 XRhF 6 (X= Li, Ag) have …
Effect of bandgap tunability on the physical attributes of potassium-based K2CuBiX6 (X= I, Br, Cl) double perovskites for green technologies
Potassium-based perovskites hold significant potential to revolutionize renewable
technology by enabling more cost-effective and sustainable energy devices. The DFT …
technology by enabling more cost-effective and sustainable energy devices. The DFT …
Spin-polarized analysis of the magneto-electronic, mechanical and optical response of double perovskites Cs2XCeI6 (X= Li, Na): A DFT study
Magnetic double perovskites have garnered significant interest due to their unique magnetic
properties and are promising candidates for various spintronic applications. Spin-polarized …
properties and are promising candidates for various spintronic applications. Spin-polarized …
Half-metallicity, magnetic and optical attributes of mechanically stable half-Heusler VSnX (X= Pt, Pd) alloys for spintronics: a DFT study
Recent developments in spintronics reveal the significance of half-Heusler alloys due to
their high spin polarization. Using Wien2k package, half-Heusler VSnX (X= Pt, Pd) alloys …
their high spin polarization. Using Wien2k package, half-Heusler VSnX (X= Pt, Pd) alloys …
A promising optoelectronic and thermoelectric response of full Heusler Na2TlX (X= Bi, Sb) alloys: A DFT approach
The energy conversion efficiency is one of the attributes that make Heusler alloys an
extraordinary candidate for thermoelectric applications. In this paper, we have examined the …
extraordinary candidate for thermoelectric applications. In this paper, we have examined the …
A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN 2 (A= Li, Na) for green technology
Semiconductor chalcopyrite compounds have been a subject of research interest due to
their diverse range of physical properties that have captured the attention of scientists. In this …
their diverse range of physical properties that have captured the attention of scientists. In this …
Investigations of the Structural, Mechanical and Optoelectronic Attributes of Rb2TlB′I6 (B′ = As, Ga) Double Perovskites for Photovoltaics
Double perovskites based on rubidium have demonstrated potential for obtaining high solar
cell power conversion efficiencies. Their distinct crystal structure and electrical …
cell power conversion efficiencies. Their distinct crystal structure and electrical …
A spin-polarized analysis of the half-metallicity, mechanical, structural and optoelectronic attributes of full-Heusler XVCo 2 (X= B and P) alloys
Cobalt-based Heusler alloys possess high Curie temperatures with half-metallic
characteristics, which make them excellent candidates for spintronic applications. These …
characteristics, which make them excellent candidates for spintronic applications. These …
The effect of compressional strain on the physical attributes of Rb3TlCl6 double perovskites: First-principles predictions
Bandgap engineering provides diverse modifications in semiconducting materials which
leads to a wide range of technological applications. In this work, we have employed the …
leads to a wide range of technological applications. In this work, we have employed the …