<abstract xmlns="http://www.w3.org/1999/xhtml"><p> An original approach to the theoretical calculations of the heat conductivity of crystals based on the first principles molecular dynamics has been proposed. The proposed approach exploits the kinetic theory of phonon heat conductivity and permits calculating several material properties at certain temperature: specific heat, elastic constant, acoustic velocity, mean phonon scattering time and coefficient of thermal conductivity. The method has been applied to silicon and phosphorus doped silicon crystals and the obtained results have been found to be in satisfactory agreement with corresponding experimental data. The proposed computation technique may be applied to the calculations of heat conductivity of pure and doped semiconductors and isolators.</p></abstract>

An original approach to the theoretical calculations of the heat conductivity of crystals based on the first principles molecular dynamics has been proposed. The proposed approach exploits the kinetic theory of phonon heat conductivity and permits calculating several material properties at certain temperature: specific heat, elastic constant, acoustic velocity, mean phonon scattering time and coefficient of thermal conductivity. The method has been applied to silicon and phosphorus doped silicon crystals and the obtained results have been found to be in satisfactory agreement with corresponding experimental data. The proposed computation technique may be applied to the calculations of heat conductivity of pure and doped semiconductors and isolators.

Thermal conductivity of silicon doped by phosphorus: ab initio study

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

{"article-title":"Thermal conductivity of silicon doped by phosphorus: ab initio study"}

An original approach to the theoretical calculations of the heat conductivity of crystals based on the first principles molecular dynamics has been proposed....

Thermal conductivity of silicon doped by phosphorus: ab initio study

Published Online: Mar 20, 2018

Page range: 717 - 724

Received: Oct 15, 2016

Accepted: Dec 19, 2017

DOI: https://doi.org/10.1515/msp-2017-0115

Keywords
heat conductivity, molecular dynamics, ab initio calculations, phosphorus doped silicon crystals

© 2018

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Thermal conductivity of silicon doped by phosphorus: ab initio study

Published Online: Mar 20, 2018

Page range: 717 - 724

Received: Oct 15, 2016

Accepted: Dec 19, 2017

DOI: https://doi.org/10.1515/msp-2017-0115

Keywordsheat conductivity, molecular dynamics, ab initio calculations, phosphorus doped silicon crystals

© 2018

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Keywords
heat conductivity, molecular dynamics, ab initio calculations, phosphorus doped silicon crystals