scholarly journals First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2Sb2Te5

2017 ◽  
Vol 95 (2) ◽  
Author(s):  
Davide Campi ◽  
Lorenzo Paulatto ◽  
Giorgia Fugallo ◽  
Francesco Mauri ◽  
Marco Bernasconi
Keyword(s):  
Thermal Conductivity ◽  
Phase Change ◽  
Crystalline Phase ◽  
First Principles ◽  
Phase Change Materials ◽  
Lattice Thermal Conductivity ◽  
First Principles Calculation

scholarly journals Lattice Thermal Conductivity of mGeTe•nSb2Te3 Phase-Change Materials: A First-Principles Study

Crystals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 136 ◽  
Author(s):  
Yuanchun Pan ◽  
Zhen Li ◽  
Zhonglu Guo
Keyword(s):  
Thermal Conductivity ◽  
Phase Change ◽  
Data Storage ◽  
First Principles ◽  
Phase Change Materials ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
Large Contribution ◽  
Thermal Transport Property ◽  
Boltzmann Transport Theory

As the most promising materials for phase-change data storage, the pseudobinary mGeTe•nSb2Te3 (GST) chalcogenides have been widely investigated. Nevertheless, an in-depth understanding of the thermal-transport property of GST is still lacking, which is important to achieve overall good performance of the memory devices. Herein, by using first-principles calculations and Boltzmann transport theory, we have systematically studied the lattice thermal conductivity along the out of plane direction of both stable hexagonal and meta-stable rock-salt-like phases of GST, and good agreement with available experiments has been observed. It is revealed that with the increase of the n/m ratio, the lattice thermal conductivity of hexagonal GST increases due to the large contribution from the weak Te-Te bonding, while an inverse trend is observed in meta-stable GST, which is due to the increased number of vacancies that results in the decrease of the lattice thermal conductivity. The size effect on thermal conductivity is also discussed. Our results provide useful information to manipulate the thermal property of GST phase-change materials.

scholarly journals First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs)

RSC Advances ◽  
2021 ◽  
Vol 11 (25) ◽  
pp. 15486-15496
Author(s):  
Enamul Haque
Keyword(s):  
Thermal Conductivity ◽  
Debye Temperature ◽  
Layered Structure ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Performance

The layered structure, and presence of heavier elements Rb/Cs and Sb induce high anharmonicity, low Debye temperature, intense phonon scattering, and hence, low lattice thermal conductivity.

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