d-State Modulation in Cu₂SnS₄ Governs Electronic Transport Descriptors and VOC Sensing Selectivity: A DFT-BoltzTraP2 Study

Sathish Panneer Selvam; SungBo Cho

doi:10.1039/d6cc00344c

January 1, 2026Chemical Communications

d-State Modulation in Cu₂SnS₄ Governs Electronic Transport Descriptors and VOC Sensing Selectivity: A DFT-BoltzTraP2 Study

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Key Points

The research aims to explore how d-state modulation in Cu₂SnS₄ affects electronic transport and VOC sensing capabilities.
Utilized DFT-BoltzTraP2 for electronic structure analysis
Examined effects of Mn and Tc substitutions
Assessed adsorption characteristics of volatile organic compounds
Mn substitution led to moderate and reversible VOC adsorption.
Tc substitution produced more robust adsorption characteristics.
D-state modulation significantly influences electronic transport descriptors.

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Implication

Demonstrates dopant-selective modulation of electronic structures affecting VOC adsorption in Cu₂SnS₄, highlighting its potential applications.

Abstract

d-State engineering in Cu₂SnS₄ facilitates dopant-selective modulation of electronic structure and VOC adsorption characteristics. Mn substitution facilitates moderate and reversible adsorption of carcinogenic volatile organic compounds, while Tc generates robust...

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Selvam et al. (2026) studied this question.

synapsesocial.com/papers/6980fe68c1c9540dea810835 https://doi.org/10.1039/d6cc00344c

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d-State Modulation in Cu₂SnS₄ Governs Electronic Transport Descriptors and VOC Sensing Selectivity: A DFT-BoltzTraP2 Study

Key Points

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Implication

Abstract

Discussion

Cite This Study

d-State Modulation in Cu₂SnS₄ Governs Electronic Transport Descriptors and VOC Sensing Selectivity: A DFT-BoltzTraP2 Study

Key Points

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Implication

Abstract

Discussion

Cite This Study

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