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Open Access Academic Papers from Research Square

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Article under-review

First-Principles Investigation of Structural, Electronic, and Thermoelectric Properties of 1T-NiTe2 Monolayer

Burcu Yilmaz, Ese Akpinar

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 t...

Scientific Reports 2026-04-22 rs-9383060
1T-NiTe2 Thermoelectric properties Type-II Dirac semimetal Density functional theory Monolayer Boltzmann transport
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Research Article under-review

First-Principles Investigation of Fe-Doped Graphyne as VOCs Sensor: U pon Adsorption of Formaldehyde, Acetone and Benzene

Yukun Han, Wanying He, Xiaojie Zhang

Fe-doped graphyne (Fe-GY) is a promising 2D carbon platform for chemiresistive gas sensing because transition-metal dopants can introduce chemically active sites while the conjugated carbon network pr...

Theoretical Chemistry Accounts 2026-04-21 rs-9473170
VOCs Gas detection Gas sensor Adsorption First-principles Fe-doped graphyne
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