scholarly journals Thermal conductivity of type-I, type-II, and type-VIII pristine silicon clathrates: A first-principles study

2017 ◽  
Vol 96 (24) ◽  
Author(s):  
Payam Norouzzadeh ◽  
Jerzy S. Krasinski ◽  
Terumasa Tadano
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Type I ◽  
Type Ii ◽  
Type Viii ◽  
First Principles Study ◽  
Silicon Clathrates

Transport Properties of Type II Sodium-Silicon Clathrates

2005 ◽  
Vol 886 ◽  
Author(s):  
Matt Beekman ◽  
Jan Grkyo ◽  
George S. Nolas
Keyword(s):  
Thermal Conductivity ◽  
Sodium Content ◽  
Type I ◽  
Type Ii ◽  
Conductivity Measurements ◽  
Scanning Calorimetry ◽  
Resistivity Measurements ◽  
Silicon Clathrates ◽  
Covalently Bonded ◽  
First Time

ABSTRACTWe have synthesized the type II silicon clathrates Na1Si136 and Na8Si136, and report on the electrical and thermal transport in these materials. The crystal structure consists of a covalently bonded silicon framework in which sodium guest atoms are encapsulated inside the silicon host framework. Differential scanning calorimetry measurements show the compounds decompose above 600°C to diamond-structure silicon. Temperature dependant electrical resistivity measurements show the specimens to have an insulating character, with magnitudes that decrease with increasing sodium content. For the first time, thermal conductivity measurements on type II sodium-silicon clathrates are presented. The thermal conductivity is very low for both specimens, and for Na8Si136 exhibits a clear dip in the range from 50 to 70 K. These data suggest that the “rattling” behavior observed in type I clathrates may also be present in type II clathrates.

First-Principles Study of Lithiation of Type I Ba-Doped Silicon Clathrates

2015 ◽  
Vol 119 (51) ◽  
pp. 28247-28257 ◽  
Author(s):  
Xihong Peng ◽  
Qun Wei ◽  
Ying Li ◽  
Candace K. Chan
Keyword(s):  
First Principles ◽  
Type I ◽  
First Principles Study ◽  
Silicon Clathrates ◽  
Doped Silicon

scholarly journals First-principles study of type-I and type-VIII Ba8Ga16Sn30 clathrates

2010 ◽  
Vol 107 (12) ◽  
pp. 123720 ◽  
Author(s):  
Yasushi Kono ◽  
Nobuyuki Ohya ◽  
Takashi Taguchi ◽  
Koichiro Suekuni ◽  
Toshiro Takabatake ◽  
...  
Keyword(s):  
First Principles ◽  
Type I ◽  
Type Viii ◽  
First Principles Study

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

Metal phosphide CuP2 as a promising thermoelectric material: an insight from first-principles study

2021 ◽  
Author(s):  
Un-Gi Jong ◽  
Chol-Hyok Ri ◽  
Chol-Jin Pak ◽  
Chol-Hyok Kim ◽  
Stefaan Cottenier ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Material ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Metal Phosphide ◽  
First Principles Study ◽  
Metal Phosphides ◽  
Large Lattice

In the search for better thermoelectric materials, metal phosphides have not been considered to be viable candidates so far, due to their large lattice thermal conductivity. Here we study thermoelectric...

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