Stress-induced defects in Sb 2 Te 3

We present first-principles calculations for stress-induced defects in the thermoelectric material ${\mathrm{Sb}}_{2}{\mathrm{Te}}_{3}.$ We focused on the antisite defect, vacancies, and combinations thereof. Our calculated formation energies are in good agreement with experimentally obtained data. We also studied the effect of hydrostatic pressure and uniaxial stress on these formation energies. Both hydrostatic pressure and uniaxial stress are found to lower the formation energies of the antisite defects, suggesting a structural transition at high pressures. The relation to experiments is also discussed.

[1]  D. Maier.  Strain-field domain structure in Bi2Te3 thermoelectric materials , 2002 .

[2]  J. Badding,et al.  Large Improvement in Thermoelectric Properties in Pressure-Tuned p-Type Sb1.5Bi0.5Te3 , 2001 .

[3]  F. Disalvo,et al.  Thermoelectric cooling and power generation , 1999, Science.

[4]  Terry M. Tritt,et al.  Holey and Unholey Semiconductors , 1999, Science.

[5]  D. Chuu,et al.  HIGH-PRESSURE PHASE TRANSITIONS IN ZN1-XMXSE (M=CD, FE, AND MN) , 1998 .

[6]  E. S. Itskevich,et al.  Anomalies in the low-temperature thermoelectric power of p-Bi2Te3 and Te associated with topological electronic transitions under pressure , 1997 .

[7]  Ove Jepsen,et al.  Electronic structure and thermoelectric properties of bismuth telluride and bismuth selenide , 1997 .

[8]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[9]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[10]  R. K. Williams,et al.  Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials , 1996, Science.

[11]  Hafner,et al.  Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.

[12]  Č. Drašar,et al.  Non-stoichiometry of the crystal lattice of antimony telluride , 1995 .

[13]  Georg Kresse,et al.  Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements , 1994 .

[14]  G. A. Slack,et al.  Some properties of semiconducting IrSb3 , 1994 .

[15]  Blöchl,et al.  Improved tetrahedron method for Brillouin-zone integrations. , 1994, Physical review. B, Condensed matter.

[16]  P. Pécheur,et al.  Tight-binding studies of crystal stability and defects in Bi2Te3 , 1994 .

[17]  Singh,et al.  Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation , 1993, Physical review. B, Condensed matter.

[18]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[19]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[20]  J. Horák,et al.  Relations between Structure, Bonding, and Nature of Point Defects in Layered Crystals of Tetradymite Structure , 1988 .

[21]  G. R. Miller,et al.  Evidence for the existence of antistructure defects in bismuth telluride by density measurements , 1964 .

[22]  L. Koudelka,et al.  Energy formation of antisite defects in doped Sb2Te3 and Bi2Te3 crystals , 1986 .