Sholihun Sholihun, Diki Purnawati, Juan Paolo Bermundo, Harmon Prayogi, Zohan Syah Fatomi, Sri Hidayati
This work presents a study of novel two-dimensional (2D) square-structured diatomic group-IV materials through density functional theory calculations. Our optimized structures have a planar structure. Moreover, we evaluate the structural stabilities and electronic properties of six square-structured 2D-diatomic XY (X, Y = C, Si, Ge, Sn) materials. In comparison, we also evaluate the honeycomb structure of those materials. The Birch-Murnaghan equation of states (BM-EOS) curves and cohesive energy evaluations indicate that the square-structured SnGe and SnSi materials are highly stable. Interestingly, most of the square-structured materials are dynamically stable based on phonon dispersion evaluation, except SnC material. More importantly, most of the square-structured materials have a narrower bandgap energy which implies better electronic properties. In particular, square-structured SnGe shows an ultra-wide bandgap of 4.02 eV which is prospective for future electronics. Furthermore, we believe that the stable square structures will be observed in the experiment and will be beneficial for future device applications. © 2023 IOP Publishing Ltd.
Computational Physics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta, 55281, Indonesia; Division of Materials Science, Graduate School of Science and Technology, Nara Institute of Science and Technology, Nara, 630-0192, Japan; Department of Data Science, Faculty of Mathematics and Natural Sciences, Universitas Negeri Surabaya, Surabaya, 60231, Indonesia; Department of Physics, Faculty of Science and Technology, Universitas Islam Negeri Sunan Kalijaga, Yogyakarta, Indonesia
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