First principles investigation of thermal conductivity in Magnesium Selenide(MgSe) with different crystalline phase

Magnesium Selenide (MgSe) is a wide bandgap semiconductor with applications in optoelectronics and energy conversion technologies. Understanding thermal conductivity (k) of MgSe is critical for optimum design of thermal transport in these applications. In this work, we report the temperature and len...

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Bibliographic Details
Published inarXiv.org
Main Authors Rajmohan Muthaiah, Garg, Jivtesh
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 29.01.2021
Subjects
Conductivity
Crystallography
Energy conversion
First principles
Heat conductivity
Heat transfer
Magnesium
Optoelectronics
Phases
Phonons
Photonic band gaps
Room temperature
Temperature dependence
Thermal conductivity
Vibrational spectra
Wide bandgap semiconductors
Wurtzite
Zincblende
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Summary:Magnesium Selenide (MgSe) is a wide bandgap semiconductor with applications in optoelectronics and energy conversion technologies. Understanding thermal conductivity (k) of MgSe is critical for optimum design of thermal transport in these applications. In this work, we report the temperature and length dependence lattice thermal conductivity of magnesium selenide (MgSe) with different crystallographic phases; zincblende, rocksalt, wurtzite and nickel arsenic, using first principles computations. Computations reveal significant differences in thermal conductivity (k) of MgSe for different phases. The observed trend in thermal conductivities is : kNiAs < krocksalt < kwurtzite < kzincblende. Our first principles calculations show a room temperature low k of 4.5 Wm-1K-1 for the NiAs phase and a high k of 20.4 W/mK for wurtzite phase. These differences are explained in terms of a phonon band gap in the vibrational spectra of zincblende and wurtzite phases, which suppresses scattering of acoustic phonons, leading to high phonon lifetimes.
ISSN:2331-8422