Pressure and atomic size effects of IV cation on mechanical and electronic properties of Zn-IV-N2 (IV[dbnd]Si, Ge and Sn): First principles calculation

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dc.contributor.authorBoonkhuang, Apiwat
dc.contributor.authorKongnok, Thanundon
dc.contributor.authorMeethan, Weerachon
dc.contributor.authorBusayaporn, Wutthikrai
dc.contributor.authorPhacheerak, Kanoknan
dc.contributor.authorKlinkla, Rakchat
dc.contributor.authorSailuam, Wutthigrai
dc.date.accessioned2026-08-06T10:46:59Z
dc.date.available2026-08-06T10:46:59Z
dc.date.issued2024-09-01
dc.description.abstractZn-IV-N<inf>2</inf> compounds, incorporating Si, Ge, and Sn, have emerged as pivotal materials for their mechanical and electronic properties, influencing optoelectronic devices and photovoltaic applications. Employing density functional theory (DFT), we comprehensively investigate the structural, elastic, mechanical, and electronic characteristics of ZnIVN<inf>2</inf> (IV[dbnd]Si, Ge, Sn) under ambient and pressure conditions up to 20 GPa. Our findings suggest that a larger atomic size of the group IV cation can be more easily compressed than a smaller size. The mechanical stability criteria and the phonon dispersion show mechanical and dynamic stability in both ambient pressure and under high pressure up to 20 GPa. The ZnSiN<inf>2</inf> and ZnGeN<inf>2</inf> exhibit linear increments in bulk modulus (B), shear modulus (G), and Young's modulus (E) under pressure, while ZnSnN<inf>2</inf> experiences a decrease in G and E. Notably, the energy gap of ZnSiN<inf>2</inf>, ZnGeN<inf>2</inf>, and ZnSnN<inf>2</inf> (4.62 eV indirect, 2.82 eV, 1.16 eV, respectively) increases with pressure due to higher N s orbital energy, approaching the UV region. In the valence band, a hybridization of N p and Si/Ge/Sn p orbitals is observed, offering opportunities to tailor the band gap for optimal applications in optoelectronic devices. Preferentially adjusting group-IV elements over group-II elements is recommended for optimizing band gap modulation. The correlation between larger atomic size and decreased band gap energy highlights the potential to fine-tune material properties through controlled variations in group-IV elements.
dc.identifier.citationComputational Condensed Matter, 40, 2024
dc.identifier.doi10.1016/j.cocom.2024.e00936
dc.identifier.issn23522143
dc.identifier.other2-s2.0-85198556156
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/15874
dc.sourceComputational Condensed Matter
dc.subjectEffect of pressure
dc.subjectElectronic properties
dc.subjectMechanical properties
dc.subjectZn-IV-N2
dc.titlePressure and atomic size effects of IV cation on mechanical and electronic properties of Zn-IV-N2 (IV[dbnd]Si, Ge and Sn): First principles calculation
dc.typeArticle

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