Year: 2026 | Month: June | Volume: 13 | Issue: 6 | Pages: 128-136
DOI: https://doi.org/10.52403/ijrr.20260613
Electronic Structure and Thermoelectric Properties of Ni-Doped SnSe: A Density Functional Theory Study
Erik Bhekti Yutomo1, Muhamad Fahmi2
1,2Department of Physics, Faculty of Science and Mathematics, Diponegoro University, Semarang, 50275, Indonesia.
Corresponding Author: Erik Bhekti Yutomo
ABSTRACT
SnSe is a promising thermoelectric material owing to its low thermal conductivity and excellent energy conversion capability. In this study, the effect of Ni doping on the electronic and thermoelectric properties of SnSe was investigated using density functional theory (DFT) combined with Boltzmann transport theory. Structural optimization showed that Ni incorporation slightly contracts the lattice while preserving the orthorhombic crystal symmetry. Electronic structure calculations revealed that pristine SnSe exhibits an indirect band gap of 0.566 eV (unit cell) and 0.496 eV (supercell), whereas Ni doping introduces electronic states near the Fermi level and eliminates the band gap, resulting in metallic-like behavior. Projected density of states analysis confirmed that Ni-3d orbitals are responsible for the emergence of these states. Thermoelectric calculations at 300 K showed that Ni doping significantly increases electrical conductivity but reduces the Seebeck coefficient from 9.74×10-4 V/K to 4.61×10-4 V/K. Consequently, the power factor decreases compared to pristine SnSe. These results indicate that Ni doping effectively enhances electrical conductivity but is unfavorable for improving the thermoelectric performance of SnSe.
Keywords: SnSe, Ni doping, thermoelectric properties, density functional theory, electronic structure
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