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

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

doi:10.1103/PhysRevB.98.115204

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

Journal Article · Sat Sep 15 00:00:00 UTC 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.98.115204· OSTI ID:1477198

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)

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 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.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1477198

Alternate ID(s):: OSTI ID: 1471800

Report Number(s):: IS-J--9770

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 11 Vol. 98; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (39)

Thermoelectric Properties of Bi-Doped Mg ₂ Si _0.6 Sn _0.4 Solid Solutions Synthesized by Two-Step Low Temperature Reaction Combined with Hot Pressing Polymeris, George S.; Vlachos, Nikolaos; Symeou, Elli physica status solidi (a), Vol. 215, Issue 17 https://doi.org/10.1002/pssa.201800136	journal	August 2018
Mg2Si-Based Materials for the Thermoelectric Energy Conversion Cheng, X.; Farahi, N.; Kleinke, H. JOM, Vol. 68, Issue 10 https://doi.org/10.1007/s11837-016-2060-5	journal	August 2016
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Thermoelectric properties of ternary and Al-containing quaternary Ru1−xRexSiy chimney–ladder compounds Kishida, Kyosuke; Ishida, Akira; Koyama, Tatsuya Acta Materialia, Vol. 57, Issue 6 https://doi.org/10.1016/j.actamat.2008.12.039	journal	April 2009
Theoretical study on thermoelectric properties of Mg2Si and comparison to experiments Wang, Hanfu; Chu, Weiguo; Jin, Hao Computational Materials Science, Vol. 60 https://doi.org/10.1016/j.commatsci.2012.03.039	journal	July 2012
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H.; Singh, David J. Computer Physics Communications, Vol. 175, Issue 1 https://doi.org/10.1016/j.cpc.2006.03.007	journal	July 2006
Rapid synthesis of high thermoelectric performance higher manganese silicide with in-situ formed nano-phase of MnSi Luo, Wenhui; Li, Han; Yan, Yonggao Intermetallics, Vol. 19, Issue 3 https://doi.org/10.1016/j.intermet.2010.11.008	journal	March 2011
High figure of merit and thermoelectric properties of Bi-doped Mg2Si0.4Sn0.6 solid solutions Liu, Wei; Zhang, Qiang; Yin, Kang Journal of Solid State Chemistry, Vol. 203 https://doi.org/10.1016/j.jssc.2013.04.041	journal	July 2013
Thermoelectric properties of Bi-doped Mg2Si semiconductors Tani, Jun-ichi; Kido, Hiroyasu Physica B: Condensed Matter, Vol. 364, Issue 1-4 https://doi.org/10.1016/j.physb.2005.04.017	journal	July 2005
Optimization of the Electronic Band Structure and the Lattice Thermal Conductivity of Solid Solutions According to Simple Calculations: A Canonical Example of the Mg ₂ Si _{1– x – y} Ge _x Sn _y Ternary Solid Solution Yin, Kang; Su, Xianli; Yan, Yonggao Chemistry of Materials, Vol. 28, Issue 15 https://doi.org/10.1021/acs.chemmater.6b02308	journal	July 2016
Mechanical Alloying of Optimized Mg ₂ (Si,Sn) Solid Solutions: Understanding Phase Evolution and Tuning Synthesis Parameters for Thermoelectric Applications Sankhla, Aryan; Patil, Akash; Kamila, Hasbuna ACS Applied Energy Materials, Vol. 1, Issue 2 https://doi.org/10.1021/acsaem.7b00128	journal	January 2018
Phase Segregation and Superior Thermoelectric Properties of Mg ₂ Si _{1– x} Sb _x (0 ≤ x ≤ 0.025) Prepared by Ultrafast Self-Propagating High-Temperature Synthesis Zhang, Qiang; Su, Xianli; Yan, Yonggao ACS Applied Materials & Interfaces, Vol. 8, Issue 5 https://doi.org/10.1021/acsami.5b11063	journal	January 2016
Thermal Transport Driven by Extraneous Nanoparticles and Phase Segregation in Nanostructured Mg ₂ (Si,Sn) and Estimation of Optimum Thermoelectric Performance Tazebay, Abdullah S.; Yi, Su-In; Lee, Jae Ki ACS Applied Materials & Interfaces, Vol. 8, Issue 11 https://doi.org/10.1021/acsami.5b12060	journal	March 2016
Optimized Thermoelectric Properties of Sb-Doped Mg _{2(1+ z )} Si _{0.5– y} Sn _0.5 Sb _y through Adjustment of the Mg Content Liu, Wei; Tang, Xinfeng; Li, Han Chemistry of Materials, Vol. 23, Issue 23 https://doi.org/10.1021/cm202445d	journal	December 2011
Thermoelectric Properties of Mg ₂ Si Thin Films by Computational Approaches Balout, Hilal; Boulet, Pascal; Record, Marie-Christine The Journal of Physical Chemistry C, Vol. 118, Issue 34 https://doi.org/10.1021/jp506323r	journal	August 2014
Thermal and electrical transport properties of the single-phase quasicrystalline material: Al70.8Pd20.9Mn8.3 Pope, A. L.; Tritt, Terry M.; Chernikov, M. A. Applied Physics Letters, Vol. 75, Issue 13 https://doi.org/10.1063/1.124850	journal	September 1999
High figure of merit in partially filled ytterbium skutterudite materials Nolas, G. S.; Kaeser, M.; Littleton, R. T. Applied Physics Letters, Vol. 77, Issue 12 https://doi.org/10.1063/1.1311597	journal	January 2000
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Enhanced thermoelectric properties of Mg ₂ Si by addition of TiO ₂ nanoparticles Cederkrantz, D.; Farahi, N.; Borup, K. A. Journal of Applied Physics, Vol. 111, Issue 2 https://doi.org/10.1063/1.3675512	journal	January 2012
Reduced lattice thermal conductivity in Bi-doped Mg2Si0.4Sn0.6 Gao, Peng; Lu, Xu; Berkun, Isil Applied Physics Letters, Vol. 105, Issue 20 https://doi.org/10.1063/1.4901178	journal	November 2014
Characterization of Lorenz number with Seebeck coefficient measurement Kim, Hyun-Sik; Gibbs, Zachary M.; Tang, Yinglu APL Materials, Vol. 3, Issue 4 https://doi.org/10.1063/1.4908244	journal	April 2015
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Transition-metal pentatellurides as potential low-temperature thermoelectric refrigeration materials Littleton, R. T.; Tritt, Terry M.; Kolis, J. W. Physical Review B, Vol. 60, Issue 19 https://doi.org/10.1103/PhysRevB.60.13453	journal	November 1999
Highly effective Mg 2 Si 1 − x Sn x thermoelectrics Zaitsev, V. K.; Fedorov, M. I.; Gurieva, E. A. Physical Review B, Vol. 74, Issue 4 https://doi.org/10.1103/PhysRevB.74.045207	journal	July 2006
Multiscale calculations of thermoelectric properties of n -type Mg 2 Si 1 − x Sn x solid solutions Tan, X. J.; Liu, W.; Liu, H. J. Physical Review B, Vol. 85, Issue 20 https://doi.org/10.1103/PhysRevB.85.205212	journal	May 2012
Calculating electron transport coefficients of disordered alloys using the KKR-CPA method and Boltzmann approach: Application to Mg 2 Si 1 − x Sn x thermoelectrics Kutorasiński, K.; Tobola, J.; Kaprzyk, S. Physical Review B, Vol. 87, Issue 19 https://doi.org/10.1103/PhysRevB.87.195205	journal	May 2013
Electron transport modeling and energy filtering for efficient thermoelectric Mg 2 Si 1 − x Sn x solid solutions Bahk, Je-Hyeong; Bian, Zhixi; Shakouri, Ali Physical Review B, Vol. 89, Issue 7 https://doi.org/10.1103/PhysRevB.89.075204	journal	February 2014
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Thermoelectrics Run Hot and Cold Tritt, T. M. Science, Vol. 272, Issue 5266 https://doi.org/10.1126/science.272.5266.1276	journal	May 1996
Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials Sales, B. C.; Mandrus, D.; Williams, R. K. Science, Vol. 272, Issue 5266 https://doi.org/10.1126/science.272.5266.1325	journal	May 1996
THERMOELECTRIC MATERIALS:Holey and Unholey Semiconductors Tritt, T. M. Science, Vol. 283, Issue 5403 https://doi.org/10.1126/science.283.5403.804	journal	February 1999
Thermoelectric Cooling and Power Generation DiSalvo, F. J. Science, Vol. 285, Issue 5428, p. 703-706 https://doi.org/10.1126/science.285.5428.703	journal	July 1999
CsBi4Te6: A High-Performance Thermoelectric Material for Low-Temperature Applications Chung, D. Science, Vol. 287, Issue 5455 https://doi.org/10.1126/science.287.5455.1024	journal	February 2000
Characterisation of Fe ₂ TiO ₅ nanocrystallites synthesised via homogeneous precipitation Gao, X. M.; Li, M. W.; Hou, Y. L. Materials Research Innovations, Vol. 19, Issue 1 https://doi.org/10.1179/1433075X13Y.0000000195	journal	December 2013
Thermoelectric properties of Cr-doped higher manganese silicides prepared using spark plasma sintering Nakamura, Tomoyuki; Yoshioka, Kentaro; Arai, Ryuichi MRS Advances, Vol. 3, Issue 24 https://doi.org/10.1557/adv.2018.175	journal	January 2018

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