Simple, Complex, and Compound Sentences Exercises.pdf
ptsb22.ppt
1. Y. Saeed1, N. Singh1, D. Parker2 and U. Schwingenschlögl1
1PSE Division, KAUST, Thuwal 23955-6900, Kingdom of Saudi Arabia
2Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6056, USA
We investigate the thermoelectric properties of electron and hole doped PtSb2. Our results show that for a doping of 0.04 holes per unit cell
(15×1020 cm-3) PtSb2 shows a high Seebeck coefficient at room temperature, which can also be achieved at other temperatures by controlling the carrier
concentration (both electron and hole). The electrical conductivity becomes temperature independent when the doping exceeds ~ 0.2 electrons/holes per
unit cell. The figure of merit at 800 K in electron and hole doped PtSb2 is comparatively low at 0.13 and 0.21, respectively, but may increase significantly
under As alloying due to the likely opening of a band gap and reduction of the lattice thermal conductivity. [ J. Appl. Phys. 113, 2163706 (2013)]
Band structure and DOS
Thermoelectric figure of merit
Thermoelectric performance of electron and hole doped PtSb2
Computational details
Effect of S in PtAs2
Power factor and figure of merit
PtAs2 has
bandgap of 0.5 eV
and S > 200 µV/K
Conclusion
PtSb2 studied over a wide range of electron and hole doping.
Doping of 0.04 electrons/holes per unit cell gives high power factor.
Experiments should be performed at this doping level.
Arsenic alloying may significantly enhance the performance due to
a likely larger bandgap.
Band structure shows metallic behavior.
Experimental band gap is achieved using
HSE06.
IrxPt1-xSb2 has a high ZT at
x = 0.01 (400 K) and power
factor of 43 µW/cmK2
comparable to Bi2Te3
(40 µW/cmK2)
Abstract
J. Mater. Chem. 21, 4037 (2011)
J. Phys. Soc. Jpn. 76, 083707 (2007) Nat. Mater. 7, 105 (2008)
Appl. Phys. Lett. 100, 252104 (2012)
Dalton Trans. 41, 1278 (2012)
DFT as implemented in the WIEN2k package
Generalized gradient approximation (PBE)
Virtual crystal approximation,
[Phys. Rev. B 62, R743 (2000)]
BoltzTraP code,
[Comput. Phys. Commun. 175, 67 (2006)]
14×14×14 k-mesh for scf and
50×50×50 k-mesh for
thermoelectric calculations
PtSb2 has cubic pyrite structure
a = 6.47 Å, Space group Pa-3
S
S2σ
ZT
ZT
κ
σ
S and σ/τ for electron and hole doped PtSb2
Experimental details on PtSb2
![Y. Saeed1, N. Singh1, D. Parker2 and U. Schwingenschlögl1
1PSE Division, KAUST, Thuwal 23955-6900, Kingdom of Saudi Arabia
2Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6056, USA
We investigate the thermoelectric properties of electron and hole doped PtSb2. Our results show that for a doping of 0.04 holes per unit cell
(15×1020 cm-3) PtSb2 shows a high Seebeck coefficient at room temperature, which can also be achieved at other temperatures by controlling the carrier
concentration (both electron and hole). The electrical conductivity becomes temperature independent when the doping exceeds ~ 0.2 electrons/holes per
unit cell. The figure of merit at 800 K in electron and hole doped PtSb2 is comparatively low at 0.13 and 0.21, respectively, but may increase significantly
under As alloying due to the likely opening of a band gap and reduction of the lattice thermal conductivity. [ J. Appl. Phys. 113, 2163706 (2013)]
Band structure and DOS
Thermoelectric figure of merit
Thermoelectric performance of electron and hole doped PtSb2
Computational details
Effect of S in PtAs2
Power factor and figure of merit
PtAs2 has
bandgap of 0.5 eV
and S > 200 µV/K
Conclusion
PtSb2 studied over a wide range of electron and hole doping.
Doping of 0.04 electrons/holes per unit cell gives high power factor.
Experiments should be performed at this doping level.
Arsenic alloying may significantly enhance the performance due to
a likely larger bandgap.
Band structure shows metallic behavior.
Experimental band gap is achieved using
HSE06.
IrxPt1-xSb2 has a high ZT at
x = 0.01 (400 K) and power
factor of 43 µW/cmK2
comparable to Bi2Te3
(40 µW/cmK2)
Abstract
J. Mater. Chem. 21, 4037 (2011)
J. Phys. Soc. Jpn. 76, 083707 (2007) Nat. Mater. 7, 105 (2008)
Appl. Phys. Lett. 100, 252104 (2012)
Dalton Trans. 41, 1278 (2012)
DFT as implemented in the WIEN2k package
Generalized gradient approximation (PBE)
Virtual crystal approximation,
[Phys. Rev. B 62, R743 (2000)]
BoltzTraP code,
[Comput. Phys. Commun. 175, 67 (2006)]
14×14×14 k-mesh for scf and
50×50×50 k-mesh for
thermoelectric calculations
PtSb2 has cubic pyrite structure
a = 6.47 Å, Space group Pa-3
S
S2σ
ZT
ZT
κ
σ
S and σ/τ for electron and hole doped PtSb2
Experimental details on PtSb2](https://image.slidesharecdn.com/ptsb22-230411000914-aabc0c5b/85/ptsb22-ppt-1-320.jpg)
