First-Principles Investigation of Structural, Electronic, and Thermoelectric Properties of 1T-NiTe2 Monolayer
Abstract
We present the first systematic first-principles investigation of the structural, electronic, and thermoelectric transport properties of the pristine 1T-NiTe₂ monolayer, addressing a critical gap in the literature where experimental thermoelectric characterization of this material remains entirely absent. Using density functional theory combined with semi-classical Boltzmann transport theory, electronic structure calculations reveal a non-magnetic metallic ground state exhibiting Type-II Dirac semimetallic behavior, characterized by strongly tilted band crossings and significant Ni-3d/Te-5p orbital hybridization near the Fermi level. Unlike conventional semiconducting transition metal dichalcogenides that require extrinsic doping to achieve thermoelectric viability, pristine 1T-NiTe₂ possesses high electrical conductivity without external chemical modification, owing to its unique band topology. Evaluation of thermoelectric transport coefficients under the constant relaxation time approximation (CRTA) reveals pronounced spatial anisotropy. A dominant in-plane p-type Seebeck coefficient peak of ∼59 µV/K is identified at the intrinsic Fermi level, alongside a sharp out-of-plane n-type peak of ∼−80 µV/K located 0.11 eV above the Fermi level. By exploiting the cancellation of the relaxation time within the CRTA framework, we derive reliable purely electronic figures of merit (ZTe), which serve as upper-bound estimates of thermoelectric performance. The pristine monolayer achieves an in-plane ZTe of 0.14 at room temperature, while optimal chemical potential tuning enhances the out-of-plane ZTe to 0.26. These results establish the 1T-NiTe₂ monolayer as a promising candidate for next-generation planar thermoelectric nanodevices.
Keywords
Citation Information
@article{burcuyilmaz2026,
title={First-Principles Investigation of Structural, Electronic, and Thermoelectric Properties of 1T-NiTe2 Monolayer},
author={Burcu Yilmaz and Ese Akpinar},
journal={Scientific Reports},
year={2026},
doi={https://doi.org/10.21203/rs.3.rs-9383060/v1}
}
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