Physical characteristics of X2NaMoBr6 (X= K, Rb): a DFT study
The full-potential linearized-augmented plane-wave (FP-LAPW) method based on density
functional theory (DFT) was used to investigate the structural, elastic, electronic, optical …
functional theory (DFT) was used to investigate the structural, elastic, electronic, optical …
Data-driven design of novel halide perovskite alloys
The great tunability of the properties of halide perovskites presents new opportunities for
optoelectronic applications as well as significant challenges associated with exploring …
optoelectronic applications as well as significant challenges associated with exploring …
A first principal study of the electronic, optic and thermoelectric properties of double perovskite K2CuRhX6 (X = Cl or I)
Herein, the structural, electronic, optical, and thermoelectric properties of the double
perovskite K2CuRhX6 (X= Cl or I) were examined by theoretical calculations in the …
perovskite K2CuRhX6 (X= Cl or I) were examined by theoretical calculations in the …
Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning
The pressing need for novel materials that can serve rising demands in solar cell and
optoelectronic technologies makes the nexus of halide perovskites, high-throughput …
optoelectronic technologies makes the nexus of halide perovskites, high-throughput …
Investigation of structural, mechanical, electronic, optical, and thermodynamic properties of AXI3 (A= Li, Na; X= Ca, Sr, and Ba) halide perovskites for emerging energy …
The exceptional properties of perovskite compounds, particularly in solar and
optoelectronics technology, have gained significant attention in recent years. The …
optoelectronics technology, have gained significant attention in recent years. The …
Partial replacement of dimethylformamide with less toxic solvents in the fabrication process of mixed-halide perovskite films
V Stancu, AG Tomulescu, LN Leonat, LM Balescu… - Coatings, 2023 - mdpi.com
The technology of perovskite solar cells (PSC) is getting close to breaching the consumer
market. Yet, one of the current challenges is to reduce the toxicity during their fabrication by …
market. Yet, one of the current challenges is to reduce the toxicity during their fabrication by …
Boosting perovskite nanomorphology and charge transport properties via a functional D–π-A organic layer at the absorber/hole transporter interface
The photovoltaic efficiency and stability challenges encountered in perovskite solar cells
(PSCs) were addressed by an innovative interface engineering approach involving the …
(PSCs) were addressed by an innovative interface engineering approach involving the …
Lattice distortion-driven band gap engineering and enhanced electrocatalytic activity of Mn-substituted nanostructured SrTiO3 materials: A comprehensive …
S Mylsamy, S Karazhanov, B Subramanian - Chemosphere, 2024 - Elsevier
The lattice distortion and electrocatalytic activity are investigated by the mono-substituent of
Mn with different concentrations to generate localized states in the electronic structure of …
Mn with different concentrations to generate localized states in the electronic structure of …
A Comprehensive DFT Investigation of Inorganic Halide Perovskites GaXCl3 (X= Ca, Sr, and Ba) for Optoelectronics Application
In recent times, ABX3 halide perovskite materials have emerged as revolutionary
components in photovoltaic solar cells, functioning as photoabsorbers. Recently, there has …
components in photovoltaic solar cells, functioning as photoabsorbers. Recently, there has …
Magnetic, optoelectronic, and thermoelectric characteristics of Ln2MnSe4 (Ln= Yb, Lu) spinel chalcogenides: A DFT investigation
Abstract Herein, structural, optical, magnetic, electronic, and thermoelectric (TE)
characteristics of cubic spinels Ln 2 MnSe 4 (Ln= Yb, Lu) are examined by DFT+ U. Enthalpy …
characteristics of cubic spinels Ln 2 MnSe 4 (Ln= Yb, Lu) are examined by DFT+ U. Enthalpy …