Optoelectronic Properties, Elastic Moduli and Thermoelectricity of SrAlGa: An Ab Initio Study

Half-Heusler compounds are an impressive class of materials with a huge potential for different applications such as in future energy, especially in the fields of thermoelectrics and solar cells. We present ab initio total energy calculations within the modified Becke—Johnson generalized gradient approximation (mBJ-GGA) to obtain the physical properties of SrAlGa compounds. The structural, elastic, acoustic, electronic, chemical bonding, optical, and thermoelectric properties are calculated and compared with the available calculation data. The SrAlGa is found to be a small-band-gap (0.125–0.175 eV) material, suitable for thermoelectric applications with a relatively high Seebeck coefficient. Also, SrAlGa has the potential in the optoelectronic applications due to high optical conductivity and reflectivity in the infrared and visible region of electromagnetic spectra.

[1]  F. Murnaghan.  The Compressibility of Media under Extreme Pressures. , 1944, Proceedings of the National Academy of Sciences of the United States of America.

[2]  D. Koelling.  Linearized form of the APW method , 1972 .

[3]  C. Felser,et al.  Half-Heusler compounds: novel materials for energy and spintronic applications , 2012 .

[4]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[5]  David J. Singh,et al.  BoltzTraP. A code for calculating band-structure dependent quantities , 2006, Comput. Phys. Commun..

[6]  Xiaojuan Liu,et al.  Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles , 2007 .

[7]  R. Cava,et al.  A new platform for topological quantum phenomena : Topological Insulator states in thermoelectric Heusler-related ternary compounds , 2010, 1003.0155.

[8]  Claudia Felser,et al.  Tunable multifunctional topological insulators in ternary Heusler compounds. , 2010, Nature materials.

[9]  Shuang Jia,et al.  Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena. , 2010, Nature materials.

[10]  Zhigang Wu,et al.  More accurate generalized gradient approximation for solids , 2005, cond-mat/0508004.

[11]  David Vanderbilt,et al.  Half-Heusler semiconductors as piezoelectrics. , 2011, Physical review letters.

[12]  George S. Nolas,et al.  Recent Developments in Bulk Thermoelectric Materials , 2006 .

[13]  Claudia Felser,et al.  Covalent bonding and the nature of band gaps in some half-Heusler compounds , 2005, cond-mat/0509472.

[14]  P. Blaha,et al.  Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. , 2009, Physical review letters.

[15]  S. Pugh.  XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , 1954 .

[16]  Terry M. Tritt,et al.  Recent trends in thermoelectric materials research , 2001 .

[17]  R. Kouzes,et al.  Astrophysics simulations : the consortium for upper level physics software , 1995 .

[18]  M. Whangbo,et al.  Study of the 18-electron band gap and ferromagnetism in semi-Heusler compounds by non-spin-polarized electronic band structure calculations , 2000 .

[19]  R. I. Taylor,et al.  A quantitative demonstration of the grain boundary diffusion mechanism for the oxidation of metals , 1982 .

[20]  J. Hutchinson,et al.  Microcracking in Ceramics Induced by Thermal Expansion or Elastic Anisotropy , 1988 .

[21]  G. Fecher,et al.  An Alternative Approach to Improve the Thermoelectric Properties of Half-Heusler Compounds , 2011 .

[22]  W. F. Riley.  Book Reviews : ELASTIC CONSTANTS AND THEIR MEASUREMENT E. Schreiber, O. L. Anderson, and N. Soga McGraw-Hill Book Co., New York, N. Y. (1973) , 1975 .

[23]  G. Mahan,et al.  The best thermoelectric. , 1996, Proceedings of the National Academy of Sciences of the United States of America.

[24]  Engel,et al.  Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations. , 1993, Physical review. B, Condensed matter.

[25]  T. Gruhn,et al.  Comparative ab initio study of half-Heusler compounds for optoelectronic applications , 2010 .

[26]  Band gap and stability in the ternary intermetallic compounds NiSnM (M=Ti,Zr,Hf): A first-principles study. , 1994, Physical review. B, Condensed matter.

[27]  Kin Mun Wong,et al.  First-principles investigation of the size-dependent structural stability and electronic properties of O-vacancies at the ZnO polar and non-polar surfaces , 2013 .

[28]  Xinlu Cheng,et al.  Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures , 2008 .

[29]  Wolf,et al.  Crystal instabilities at finite strain. , 1993, Physical review letters.

[30]  R. Hill.  The Elastic Behaviour of a Crystalline Aggregate , 1952 .

[31]  G. Poon,et al.  Chapter 2 Electronic and thermoelectric properties of Half-Heusler alloys , 2001 .

[32]  Qiang Shen,et al.  Effects of partial substitution of Ni by Pd on the thermoelectric properties of ZrNiSn-based half-Heusler compounds , 2001 .

[33]  Naohiro Soga,et al.  Elastic constants and their measurement , 1974 .

[34]  Xinlu Cheng,et al.  Phase transition and elasticity of CdO under pressure , 2009 .

[35]  Kin Mun Wong,et al.  Spatial distribution of neutral oxygen vacancies on ZnO nanowire surfaces: An investigation combining confocal microscopy and first principles calculations , 2013 .

[36]  Terry M. Tritt,et al.  Properties of Nanostructured One-Dimensional and Composite Thermoelectric Materials , 2006 .

[37]  G. Fecher,et al.  Spintronics: a challenge for materials science and solid-state chemistry. , 2007, Angewandte Chemie.