Enhanced thermoelectric performance of Mg2Si1-xSnx codoped with Bi and Cr

Vikram, FNU; Johnson, Duane D.; Alam, Aftab

doi:10.1103/PhysRevB.98.115204

Title: Enhanced thermoelectric performance of Mg₂Si_1-xSn_x codoped with Bi and Cr

Abstract

Magnesium silicides are favorable thermoelectric materials considering resource abundance and cost. Chromium (Cr) doping in magnesium silicides has not yet been explored. Using first-principles calculations, we have studied the stability of Mg₂Si with chromium (1.85, 3.7, 5.55, and 6.25% Cr) and tin (12.5 and 50% Sn). Three Mg₂Si compounds doped with Sn, (Sn + Bi), and (Sn + Bi + Cr) are used to explain doping effects on thermoelectric performance. Notably, Cr behaves nonmagnetically for ≤2%Cr, after which ferromagnetic ordering is favored (≤12.96% Cr), despite its elemental antiferromagnetic state. With alloying of Sn (70.4%), Mg₂Si remains an indirect-band-gap semiconductor, but adding small amounts of Bi (3.7%) increases the carrier concentration such that electrons occupy conduction bands, making it a degenerate semiconductor. Mg₂Si_0.296Sn_0.666Bi_0.037 is found to give the highest thermoelectric figure of merit (ZT) and power factor (PF) at 700 K, i.e., 1.75 and 7.04 mWm^–1K^–2, respectively. Adding small %Cr decreases ZT and PF to 0.78 and 4.33 mWm^–1K^–2, respectively. Such a degradation in thermoelectric (TE) performance is attributed to two factors: (i) uniform doping acting as an electron acceptor, decreasing conduction, and (ii) the loss of low-lying conduction band degeneracy with doping, decreasing the Seebeck coefficients. In conclusion, a studymore »« less

Authors:

Vikram, FNU ^[1]; Johnson, Duane D. ^[2]; Alam, Aftab ^[1]

Indian Institute of Technology, Mumbai (India)
Ames Lab. and Iowa State Univ., Ames, IA (United States)

Publication Date:: Sat Sep 15 00:00:00 EDT 2018

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1477198

Alternate Identifier(s):: OSTI ID: 1471800

Report Number(s):: IS-J-9770
Journal ID: ISSN 2469-9950; PRBMDO

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 98; Journal Issue: 11; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Vikram, FNU, Johnson, Duane D., and Alam, Aftab. Enhanced thermoelectric performance of Mg2Si1-xSnx codoped with Bi and Cr.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.98.115204.

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                    Vikram, FNU, Johnson, Duane D., & Alam, Aftab. Enhanced thermoelectric performance of Mg2Si1-xSnx codoped with Bi and Cr.  United States.  https://doi.org/10.1103/PhysRevB.98.115204

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                    Vikram, FNU, Johnson, Duane D., and Alam, Aftab. Sat .  
"Enhanced thermoelectric performance of Mg2Si1-xSnx codoped with Bi and Cr".  United States.  https://doi.org/10.1103/PhysRevB.98.115204.  https://www.osti.gov/servlets/purl/1477198.

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@article{osti_1477198,

  title        = {Enhanced thermoelectric performance of Mg2Si1-xSnx codoped with Bi and Cr},

  author       = {Vikram, FNU and Johnson, Duane D. and Alam, Aftab},

  abstractNote = {Magnesium silicides are favorable thermoelectric materials considering resource abundance and cost. Chromium (Cr) doping in magnesium silicides has not yet been explored. Using first-principles calculations, we have studied the stability of Mg2Si with chromium (1.85, 3.7, 5.55, and 6.25% Cr) and tin (12.5 and 50% Sn). Three Mg2Si compounds doped with Sn, (Sn + Bi), and (Sn + Bi + Cr) are used to explain doping effects on thermoelectric performance. Notably, Cr behaves nonmagnetically for ≤2%Cr, after which ferromagnetic ordering is favored (≤12.96% Cr), despite its elemental antiferromagnetic state. With alloying of Sn (70.4%), Mg2Si remains an indirect-band-gap semiconductor, but adding small amounts of Bi (3.7%) increases the carrier concentration such that electrons occupy conduction bands, making it a degenerate semiconductor. Mg2Si0.296Sn0.666Bi0.037 is found to give the highest thermoelectric figure of merit (ZT) and power factor (PF) at 700 K, i.e., 1.75 and 7.04 mWm–1K–2, respectively. Adding small %Cr decreases ZT and PF to 0.78 and 4.33 mWm–1K–2, respectively. Such a degradation in thermoelectric (TE) performance is attributed to two factors: (i) uniform doping acting as an electron acceptor, decreasing conduction, and (ii) the loss of low-lying conduction band degeneracy with doping, decreasing the Seebeck coefficients. In conclusion, a study of configurations of Cr doping suggests that Cr has a tendency to form clusters inside the lattice, which play a crucial role in tuning the magnetic and TE performance of doped Mg2Si compounds.},

  doi          = {10.1103/PhysRevB.98.115204},

  journal      = {Physical Review B},

  number       = 11,

  volume       = 98,

  place        = {United States},

  year         = {Sat Sep 15 00:00:00 EDT 2018},

  month        = {Sat Sep 15 00:00:00 EDT 2018}

}

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Title: Enhanced thermoelectric performance of Mg2Si1-xSnx codoped with Bi and Cr

Abstract

Citation Formats

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Title: Enhanced thermoelectric performance of Mg₂Si_1-xSn_x codoped with Bi and Cr

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Mechanical Alloying of Optimized Mg ₂ (Si,Sn) Solid Solutions: Understanding Phase Evolution and Tuning Synthesis Parameters for Thermoelectric Applications
journal, January 2018

Electron transport modeling and energy filtering for efficient thermoelectric ${Mg}_{2} {Si}_{1 − x} {Sn}_{x}$ solid solutions
journal, February 2014

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

Theoretical study on thermoelectric properties of Mg2Si and comparison to experiments
journal, July 2012

Mg2Si-Based Materials for the Thermoelectric Energy Conversion
journal, August 2016

Thermoelectric properties of ternary and Al-containing quaternary Ru1−xRexSiy chimney–ladder compounds
journal, April 2009

Thermal and electrical transport properties of the single-phase quasicrystalline material: Al70.8Pd20.9Mn8.3
journal, September 1999

Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials
journal, May 1996