Inorganic clathrate-II materials of group 14: synthetic routes and physical properties
Crystalline open-framework and nanoporous materials have long attracted the attention of
chemists, physicists, and materials scientists. The intriguing structures such materials exhibit …
chemists, physicists, and materials scientists. The intriguing structures such materials exhibit …
Strong scattering from low-frequency rattling modes results in low thermal conductivity in antimonide clathrate compounds
Recent discoveries of materials with ultralow thermal conductivity open a pathway to
significant developments in the field of thermoelectricity. Here, we conduct a comparative …
significant developments in the field of thermoelectricity. Here, we conduct a comparative …
Group IV clathrates: Synthesis, optoelectonic properties, and photovoltaic applications
L Krishna, AD Martinez, LL Baranowski… - Physics, Simulation …, 2014 - spiedigitallibrary.org
Group IV clathrates are a unique class of guest/framework type compounds that are
considered potential candidates for a wide range of applications (superconductors to …
considered potential candidates for a wide range of applications (superconductors to …
Probing the mechanism of guest–framework bonding interactions through a first-principles study on the structural and electronic properties of type-II clathrate A x Si …
D Xue, Y Deng, CW Myles - RSC advances, 2024 - pubs.rsc.org
The role of noncovalent bonding, including multiatomic interactions (van der Waals-like
forces) and ionic characteristics, in the intermetallic clathrate AxSi136 (A= Na, K, Rb; 0< x≤ …
forces) and ionic characteristics, in the intermetallic clathrate AxSi136 (A= Na, K, Rb; 0< x≤ …
Synthesis and thermal conductivity of type II silicon clathrates
We have synthesized and characterized polycrystalline Na1Si136 and Na8Si136,
compounds possessing the type II clathrate hydrate crystal structure. Resistivity …
compounds possessing the type II clathrate hydrate crystal structure. Resistivity …
Thermodynamics of impurities in semiconductors
First-principles electronic-structure calculations of impurities in semiconductors are
extended to finite temperatures. We first calculate the vibrational free energy in cubic C, Si …
extended to finite temperatures. We first calculate the vibrational free energy in cubic C, Si …
Hydrogenated caged clusters of Si, Ge, and Sn and their endohedral doping with atoms: Ab initio calculations
V Kumar, Y Kawazoe - Physical Review B—Condensed Matter and Materials …, 2007 - APS
We report results of an ab initio study on the stability of hydrogenated empty cages X n H n
with X= Si, Ge, and Sn, and n= 8, 10, 12, 14, 16, 18, 20, 24, and 28. All these cages have …
with X= Si, Ge, and Sn, and n= 8, 10, 12, 14, 16, 18, 20, 24, and 28. All these cages have …
[HTML][HTML] Synthesis and characterization of type II silicon clathrate films with low Na concentration
A two-step process for the synthesis of the silicon clathrate film on a diamond silicon wafer is
explored in detail. Key factors impacting the film quality are uncovered. We find that the …
explored in detail. Key factors impacting the film quality are uncovered. We find that the …
The Rattler-Induced Flat Phonon Modes in KCaBi Driven Lower Thermal Conductivity Compared to KCaSb
Low lattice thermal conductivity is a desirable property for enhancing the figure of merit (ZT)
of thermoelectric materials, as it is decoupled from electronic transport. Here, we …
of thermoelectric materials, as it is decoupled from electronic transport. Here, we …
Electronic and vibrational properties of framework-substituted type-II silicon clathrates
K Biswas, CW Myles - Physical Review B—Condensed Matter and Materials …, 2007 - APS
Framework substitution has not been widely reported among the type-II group-IV clathrates.
We have performed a theoretical study of the Cs 8 Ga 8 Si 128 and Rb 8 Ga 8 Si 128 …
We have performed a theoretical study of the Cs 8 Ga 8 Si 128 and Rb 8 Ga 8 Si 128 …