Applied Physics A

, 124:841 | Cite as

Theoretical investigation on thermoelectric properties of spin gapless semiconductor \(\hbox {Cr}_{2}\hbox {ZnSi}\)

  • Xiaorui Chen
  • Yuhong Huang
  • Hongkuan Yuan
  • Jing Liu
  • Hong ChenEmail author


Thermoelectric properties as well as electronic and magnetic properties of Heusler alloy \(\hbox {Cr}_{2}\hbox {ZnSi}\) are investigated by employing the first-principles calculations in conjunction with the Boltzmann transport theory and deformation potential (DP) theory. The system is confirmed to be a fully compensated ferrimagnetic spin-gapless semiconductor. We obtain optimized lattice constant of 5.846 Å and the zero net magnetic moment. The calculated band structure, served as a hint for its promising thermoelectric properties, shows a zero-width energy gap in the spin-up direction together with an open energy gap in the spin-down one. A detailed study of the chemical potential and temperature dependence of the Seebeck coefficient, lattice and electronic thermal conductivities and hence the figure of merit (ZT) is carried out. The n-type system shows higher ZT values than p-type one in both spin directions, indicating the better thermoelectric performance of n-type system for thermoelectric applications.



This work was supported by the National Natural Science Foundation of China under Grant Nos. 11875226 and 11874306, the Natural Science Foundation of Chongqing under Grant Nos. CSTC-2011BA6004 and CSTC-2017jcyjBX0035, and the Postgraduates’ Research and Innovation Project of Chongqing (No. CYB17077).


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.School of Physical Science and TechnologySouthwest UniversityChongqingPeople’s Republic of China

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