An accurate prediction of electronic structure, mechanical stability and optical response of BaCuF3 fluoroperovskite for solar cell application
This study utilizes the first-principles modelling approach based on the density functional
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
Investigation of the structural, electronic, mechanical, and optical properties of NaXCl 3 (X= Be, Mg) using density functional theory
In our pursuit of enhancing material performance, our focus is centered on the investigation
of sodium-based halide perovskites, specifically NaXCl3 (where X= Be & Mg). We are …
of sodium-based halide perovskites, specifically NaXCl3 (where X= Be & Mg). We are …
DFT analysis of elastic and optoelectronic properties of Cs2NaXCl6 (X= In, La, Sc, Y) double perovskite compounds
This study employs first-principles Density Functional Theory (DFT) to investigate the
structural, electronic, and optical properties of double perovskites Cs 2 NaXCl 6 (X= In, La …
structural, electronic, and optical properties of double perovskites Cs 2 NaXCl 6 (X= In, La …
Insight into the structural, elastic, phonon dispersions, and optoelectronic properties of Cs2YXCl6 (X= In, Tl) double perovskites for solar cells and energy conversion …
Due to their lack of lead, stability, and outstanding performance, double perovskites have
emerged as a prominent subject of study in solar cell research. Thus, we present an analysis …
emerged as a prominent subject of study in solar cell research. Thus, we present an analysis …
Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab …
Context In our study, we theoretically investigated the structural, elastic, electronic, and
optical characteristics of halide double perovskites (DPs) Cs2B'B''Br6 (B'B'': BeMg, CdBe …
optical characteristics of halide double perovskites (DPs) Cs2B'B''Br6 (B'B'': BeMg, CdBe …
Structural, electronic, and optical characteristics of BaXCl3 (X= Li, Na) perovskites
The structural, electronic, and optical characteristics of the perovskites BaXCl 3 (X= Li, Na)
were thoroughly explored utilizing the full potential linear augmented plane wave approach …
were thoroughly explored utilizing the full potential linear augmented plane wave approach …
Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications
Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific
interest due to their outstanding optoelectronic properties and potential applications in …
interest due to their outstanding optoelectronic properties and potential applications in …
First principle investigation of structural, optoelectronic and thermoelectric properties of lead-free Cs2AgAuX6 (X= Br, I) for energy harvesting applications
In this research work, the properties of double perovskites (DPs) are investigated by using
the full potential linear augmented plane-wave (FP-LAPW) technique. To compute structural …
the full potential linear augmented plane-wave (FP-LAPW) technique. To compute structural …
Exploring the properties of quaternary X2NaTlF6 (X = Cs, Rb) halide double perovskite materials for energy conversion, harvesting, and storage using density …
Double perovskites (DPs) have attracted considerable attention for their potential in
optoelectronic and thermoelectric applications. In this study, we utilize the WIEN2K code …
optoelectronic and thermoelectric applications. In this study, we utilize the WIEN2K code …
Unveiling the DFT perspectives on structural, elastic, optoelectronic, and thermoelectric properties of zirconate perovskites XZrO3 (X= Ca, Sr, Ba)
A thorough comparative study of lead free zirconate perovskite XZrO 3 (X= Ca, Sr, Ba) is
carried out employing WIEN2k which is a density functional theory based code. A good …
carried out employing WIEN2k which is a density functional theory based code. A good …