biostudies-literatureDing Yhe Startup funds of Outstanding Talents of UESTCthe National Youth Talents Plan of ChinaChina North Industries Group Corpora- 228 tion Limited405https://www.ebi.ac.uk/biostudies/studies/S-EPMC9966885biostudies-literatureUnknown14(2)Bulk III-nitride materials MN (M = Al, Ga and In) and their alloys have been widely used in high-power electronic and optoelectronic devices, but stable two-dimensional (2D) III-nitride materials, except h-BN, have not been realized yet. A new kind of 2D III-nitride material M2Si2N4 (M = Al, Ga and In) is predicted by choosing Si as the appropriate passivation element. The stability, electronic and optical properties of 2D M2Si2N4 materials are studied systematically based on first-principles calculations. The results show that Al2Si2N4 and Ga2Si2N4 are found to be indirect bandgap semiconductors, while In2Si2N4 is a direct bandgap semiconductor. Moreover, Al2Si2N4 and In2Si2N4 have good absorption ability in the visible light region, while Ga2Si2N4 is an ultraviolet-light-absorbing materiMicromachinesTwo-Dimensional Octuple-Atomic-Layer M₂Si₂N₄ (M = Al, Ga and In) with Long Carrier Lifetime.PMC9966885G05QNQR049KLLDT202106A1098531023601205Yan LZhou LDing YYao YZhang JLi QXue KfalseTwo-Dimensional Octuple-Atomic-Layer M₂Si₂N₄ (M = Al, Ga and In) with Long Carrier Lifetime.Bulk III-nitride materials MN (M = Al, Ga and In) and their alloys have been widely used in high-power electronic and optoelectronic devices, but stable two-dimensional (2D) III-nitride materials, except h-BN, have not been realized yet. A new kind of 2D III-nitride material M2Si2N4 (M = Al, Ga and In) is predicted by choosing Si as the appropriate passivation element. The stability, electronic and optical properties of 2D M2Si2N4 materials are studied systematically based on first-principles calculations. The results show that Al2Si2N4 and Ga2Si2N4 are found to be indirect bandgap semiconductors, while In2Si2N4 is a direct bandgap semiconductor. Moreover, Al2Si2N4 and In2Si2N4 have good absorption ability in the visible light region, while Ga2Si2N4 is an ultraviolet-light-absorbing materi2023-01-01T00:00:00Z2023 Feb2025-04-26T00:11:27.831Z2025-02-18T23:57:52.568ZS-EPMC99668853683810510.3390/mi14020405