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A novel two-dimensional δ-InP3 monolayer with high stability, tunable bandgap, high carrier mobility and gas sensing of NO2

Abstract

Based on ab initio density functional calculations and global optimization algorithm, here we propose a novel two-dimensional (2D) InP3 allotrope (named δ-InP3 monolayer), which has much lower formation energy and exfoliation energy than previous known β-InP3 monolayer. An indirect band gap of 0.51 eV is found in the δ-InP3 monolayer and could be easily tunable by adjusting the strains along its a direction. Our calculations reveal that this new InP3 allotrope exhibits good anisotropy properties, along with high electron carrier mobility. The electron mobility of the δ-InP3 monolayer can reach up to 2741 and 1751 cm2 V−1 s−1 along a and b direction, respectively. The absorption coefficients for δ-InP3 monolayer and bilayer are predicted up to the order of ~106 cm-1 in whole visible region. More interesting, the calculated results show that the δ-InP3 monolayer is a promising N-based gas sensor (especially for NO2 molecules), with high selectivity, sensitivity and good reversibility.

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Publication details

The article was received on 16 Apr 2019, accepted on 13 May 2019 and first published on 13 May 2019


Article type: Paper
DOI: 10.1039/C9TC02030F
J. Mater. Chem. C, 2019, Accepted Manuscript

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    A novel two-dimensional δ-InP3 monolayer with high stability, tunable bandgap, high carrier mobility and gas sensing of NO2

    W. Yi, X. Chen, Z. Wang, B. Yang, Y. Ding and X. Liu, J. Mater. Chem. C, 2019, Accepted Manuscript , DOI: 10.1039/C9TC02030F

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