Effect of sulfur doping on thermoelectric properties of tin selenide – A first principles study

Journal Article · Wed Jun 24 04:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4918102· OSTI ID:22490521

Jayaraman, Aditya; Molli, Muralikrishna; Kamisetti, Venkataramaniah ^[1]

---

1. Department of Physics, Sri Sathya Sai Institute of Higher Learning, Prasanthinilayam-515134 (India)

In this work we present the thermoelectric properties of tin selenide (SnSe) and sulfur doped tin selenide(SnSe{sub (1-x)}S{sub x}, x= 0.125 and 0.25) obtained using first principles calculations. We investigated the electronic band structure using the FP-LAPW method within the sphere of the density functional theory. Thermoelectric properties were calculated using BOLTZTRAP code using the constant relaxation time approximation at three different temperatures 300, 600 and 800 K. Seebeck coefficient (S) was found to decrease with increasing temperature, electrical conductivity (σ/τ) was almost constant in the entire temperature range and thermal conductivity (κ/τ) increased with increasing temperature for all samples. Sulfur doped samples showed enhanced seebeck coefficient, decreased thermal conductivity and decreased electrical conductivity at all temperatures. At 300 K, S increased from 1500 µV/K(SnSe) to 1720μV/K(SnSe{sub 0.75}S{sub 0.25}), thermal conductivity decreased from 5 × 10{sup 15} W/mKs(SnSe) to 3 × 10{sup 15} W/mKs(SnSe{sub 0.75}S{sub 0.25}), electrical conductivity decreased from 7 × 10{sup 20}/Ωms(SnSe) to 5 × 10{sup 20} /Ωms(SnSe{sub 0.75}S{sub 0.25}). These calculations show that sulfur doped tin selenide exhibit better thermoelectric properties than undoped tin selenide.

• OSTI ID: 22490521
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1665; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
B CODES
CONCENTRATION RATIO
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
RELAXATION TIME
SEEBECK EFFECT
SULFUR
TEMPERATURE DEPENDENCE
THERMAL CONDUCTIVITY
THERMOELECTRIC PROPERTIES
TIN
TIN SELENIDES