Unveiling the Multifunctional Potential of 2D In2X2 (X = S, Se, and Te) Monolayers: A First-Principles Exploration of Electronic, Optical, Elastic, and Mechanical Anisotropy
ANNALEN DER PHYSIK, cilt.538, sa.7, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 538 Sayı: 7
- Basım Tarihi: 2026
- Doi Numarası: 10.1002/andp.70259
- Dergi Adı: ANNALEN DER PHYSIK
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Applied Science & Technology Source, Compendex, INSPEC, zbMATH, Academic Search Ultimate (EBSCO), Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest)
- Gazi Üniversitesi Adresli: Evet
Özet
Two-dimensional (2D) In2S2, In2Se2, and In2Te2 monolayers were systematically investigated using density functional theory (DFT) calculations. Electronic structure calculations reveal indirect band gaps of 2.55 eV for In2S2, 2.44 eV for In2Se2, and 2.22 eV for In2Te2, demonstrating a systematic narrowing along the S -> Se -> Te sequence. Further, work functions decrease correspondingly from 6.334 to 6.047 to 5.575 eV across the S -> Se -> Te series. Optical analysis up to 15 eV reveals that In2Te2 exhibits maximum reflectivity exceeding 0.35 at similar to 4 eV, the highest refractive index (n approximate to 2.5), and the strongest plasmon-loss peak at similar to 9.5 eV, whereas In2S2 achieves a maximum absorption peak at 6 eV with minimal optical losses. Elastic stiffness constants were found to decrease across the S -> Se -> Te order with corresponding Young's moduli of 61.90, 54.84, and 47.24 N/m, respectively. Pugh ratios of 1.61, 1.76, and 1.88, combined with Poisson's ratios of 0.23, 0.27, and 0.30, signify the brittle character of In2S2, while In2Se2 and In2Te2 exhibit ductile behavior. In2S2, In2Se2, and In2Te2 exhibit in-plane mechanical isotropy arising from their hexagonal symmetry, confirming their suitability for flexible electronics and omnidirectional sensing applications.