Results 211 to 220 of about 159,468 (366)

Unveiling the Potential of Ba2Zn5As6 and Ba2Zn5Sb6: A Comprehensive DFT Study

open access: yesAdvanced Theory and Simulations, EarlyView.
This study investigates the elastic, lattice dynamical, optical, and thermoelectric properties of Ba2Zn5X6 (X = As, Sb) compounds. Both materials are mechanically and dynamically stable. Electronic and optical analyses reveal indirect band gap ((Γ‐Y) and strong absorption in the visible region.
Haci Ozisik   +4 more
wiley   +1 more source

A Theoretical Investigation on Coupled Mass‐charge Transport in a Binary Fluid

open access: yesAdvanced Theory and Simulations, EarlyView.
This study presents a theoretical framework for coupled mass‐charge transport in binary fluids using molecular dynamics simulations. By deriving governing equations from conservation laws and Onsager's theory, the approach introduces generalized diffusivity and electrostatic friction terms.
Antonio Cappai   +3 more
wiley   +1 more source

Lattice plainification and band engineering lead to high thermoelectric cooling and power generation in n-type Bi2Te3 with mass production. [PDF]

open access: yesNatl Sci Rev
Liu D   +18 more
europepmc   +1 more source

Lead‐Free Na2ZrTeO6 Double Perovskite: A Promising Candidate for High‐Temperature and Optoelectronic Applications

open access: yesAdvanced Theory and Simulations, EarlyView.
This study has provided significant insights into the elastic, anisotropic mechanical, electronic and optical properties of the double perovskite Na2ZrTeO6. The material exhibits high mechanical durability, a wide band gap, and pronounced mechanical anisotropy, suggesting that it is demonstrably stable at extreme temperatures, as indicated by its high ...
E. Deligoz   +4 more
wiley   +1 more source

A Conformationally Driven Mechanism in n‐Type Doping of Naphthalene Diimide‐Bithiophene Copolymer by 1H‐Benzimidazoles

open access: yesAdvanced Science, Volume 12, Issue 15, April 17, 2025.
This study shows that the n‐type doping of the P(NDI2OD‐T2) with 1H‐benzimidazoles is already effective at room temperature, leading to an increase in conductivity of more than three orders of magnitude before annealing. Spectroscopic and structural analyses, supported by DFT simulations, suggest that conformational changes in the dopant molecules upon
Simone Cimò   +11 more
wiley   +1 more source

Lattice defect engineering advances n-type PbSe thermoelectrics. [PDF]

open access: yesNat Commun
Deng Q   +9 more
europepmc   +1 more source

Thermoelectrics: From history, a window to the future

open access: yesMaterials Science and Engineering: R: Reports, 2019
D. Beretta   +15 more
semanticscholar   +1 more source

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