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Large thermoelectric figure of merit in hexagonal phase of 2D selenium and tellurium
Author(s) -
RamírezMontes Luz,
LópezPérez William,
GonzálezHernández Rafael,
Pinilla Carlos
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26267
Subject(s) - tellurium , figure of merit , thermoelectric effect , tetragonal crystal system , hexagonal phase , materials science , condensed matter physics , phase (matter) , thermoelectric materials , semiconductor , hexagonal crystal system , optoelectronics , crystallography , chemistry , crystal structure , thermodynamics , physics , metallurgy , organic chemistry
We found a large thermoelectric figure of merit in the hexagonal phase of 2D selenium and tellurium from first‐principles calculations. The hexagonal phase ( α ) is obtained from three atomic layers truncated along the [001] direction of trigonal Te and Se bulk in the equilibrium structure. We found the α ‐Se structure dynamically stable. The calculated electronic structures of α ‐Se and α ‐Te show interesting semiconductor character for both electronic and optoelectronic applications. Furthermore, the obtained elastic properties show that hexagonal tellurene is a softer material than selenene. The thermoelectric figure of merit for hexagonal 2D phase (∼1.0) is larger than those reported for the tetragonal 2D phase (∼0.75) of selenium and tellurium. Additionally, the computed electrical and phonon transport parameters indicate that selenene and tellurene are promising thermoelectric materials; both offer an alternative to recovering residual heat and transforming it into electricity.