Revealing vibrational, elastic, electro-optic, and thermoelectric aspects of double perovskites Na2ScCuX6 (X= Cl, Br) for energy harvesting applications by …
Currently, the novel combination of double perovskites Na 2 ScCuX 6 (X= Cl, Br) is being
investigated as a potential solution to fulfil the energy requirements. For this purpose, the …
investigated as a potential solution to fulfil the energy requirements. For this purpose, the …
Insights into Ag2Mo3SeO12 for photovoltaic and optoelectronic applications: a theoretical exploration of its structural, electronic, and thermoelectric behavior
The theoretical investigation of the newly discovered quadruple perovskite Ag₂Mo₃SeO
₁₂ was conducted using density functional theory (DFT) with the generalized gradient …
₁₂ was conducted using density functional theory (DFT) with the generalized gradient …
First-principles evaluation of lead-free X2NaIO6 (X= Sr, Ba) Double-Perovskite: for optoelectronic and solar cell applications
The standard lead-free double perovskite X 2 NaIO 6 has become a viable alternative for
lead-based perovskites due to its remarkable optoelectronic capabilities, high stability, non …
lead-based perovskites due to its remarkable optoelectronic capabilities, high stability, non …
Enhancing thermoelectric and radiation shielding performance of novel LaFe0. 8Mn0. 2Sb12 skutterudites for energy applications
We explore the structural, optoelectronic, and thermoelectric properties of LaFe 0.8 Mn 0.2
Sb 12 skutterudites using first-principles computations and semi-classical Boltzmann …
Sb 12 skutterudites using first-principles computations and semi-classical Boltzmann …
Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: A DFT investigation
In this study, we have proposed novel vacancy-ordered double perovskites, CsRbGeCl 6
and CsRbGeBr 6, and conducted computational analyses to investigate their mechanical …
and CsRbGeBr 6, and conducted computational analyses to investigate their mechanical …
Unveiling the potential of GaPbI3 perovskite: structural, mechanical, and optoelectronic insights for next-generation solar cells
This study aims to design and analyze GaPbI 3-based perovskite solar cells with different
efficacious buffer layers using DFT calculations and SCAPS-1D simulations. Initially, DFT …
efficacious buffer layers using DFT calculations and SCAPS-1D simulations. Initially, DFT …
DFT insights into multifaceted properties of GaCaX3 (X= Cl, Br, I) inorganic cubic halide perovskites for advanced optoelectronic applications
Halide perovskites, known for their outstanding properties and flexible chemistry, gained
considerable attention in diverse fields. This study explores the structural, optoelectronic …
considerable attention in diverse fields. This study explores the structural, optoelectronic …
Ab initio study of LiMn2O4 cathode: electrochemical and optical properties for li-ion batteries and optoelectronic devices
A Erraji, R Masrour, L Xu - Ionics, 2024 - Springer
In this study, the structural, electrochemical and optical properties of Lithium manganese
oxide (LiMn2O4) were studied through first-principles calculations based on density …
oxide (LiMn2O4) were studied through first-principles calculations based on density …
Design of photovoltaic materials assisted by machine learning and the mechanical tunability under micro-strain
Z Zhang, S Wang, C Chen, M Sun, Z Wang… - Journal of Materials …, 2025 - Elsevier
In order to address the limited mechanical properties of silicon-based materials, this study
designed 12 B-site mixed-valence perovskites with s 0+ s 2 electronic configurations. Five …
designed 12 B-site mixed-valence perovskites with s 0+ s 2 electronic configurations. Five …
Structural, electronic, thermoelectric and optical properties of 2D hexagonal beryllium telluride under DFT investigation
In this study we have investigated structural, electronic, thermoelectric and optical properties
of monolayer beryllium telluride compound in the hexagonal lattice phase (h-BeTe) using …
of monolayer beryllium telluride compound in the hexagonal lattice phase (h-BeTe) using …