SavedAdd your journal

Journals / Mehmet Akif Ersoy Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2026 / Cilt: 17 Sayı: 1

Strain-Induced Electronic and Optical Properties of Rb2O Monolayer: Bandgap Modulation and Semiconductor to Metal Transition

Tek katmanlı Rb2O’nun Gerinime Bağlı Elektronik ve Optik Özellikleri: Bant Aralığı Modülasyonu ve Yarıiletken Metal Geçişi

Yakup Boran(SAKARYA UYGULAMALI BİLİMLER ÜNİVERSİTESİ)0000-0002-7984-0015
Pages
39–47
Publication Date
2026-06-30
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

These findings demonstrate that the Rb₂O monolayer possesses highly tunable electronic and optical properties, highlighting its potential for strain-engineered nanoelectronic and UV-range optoelectronic applications.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this study, the comprehensive first-principles investigation of the structural, electronic, and biaxial strain-dependent properties of the two-dimensional (2D) Rubidium oxide (Rb2O) monolayer is presented using density functional theory (DFT) within the WIEN2k framework.
📊
Key Findings & Data:The optimized lattice constant is found to be approximately 4.25 Å.
💡
Conclusion & Impact:These findings demonstrate that the Rb₂O monolayer possesses highly tunable electronic and optical properties, highlighting its potential for strain-engineered nanoelectronic and UV-range optoelectronic applications.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:2B malzemeler · tek katmanlı Rb2O · yoğunluk fonksiyonel teorisi

Abstract

In this study, the comprehensive first-principles investigation of the structural, electronic, and biaxial strain-dependent properties of the two-dimensional (2D) Rubidium oxide (Rb2O) monolayer is presented using density functional theory (DFT) within the WIEN2k framework. The optimized lattice constant is found to be approximately 4.25 Å. At zero strain, the Rb2O monolayer exhibits a semiconducting behavior with a band gap of about 1.38 eV. The modulation of electronic properties under biaxial strain is systematically analyzed in the range of −6% to +6%. The results reveal a strong strain dependence of the band gap. Under tensile strain, the band gap increases and reaches approximately 1.58 eV at +6% strain. In contrast, under compressive strain, the bandgap decreases sharply and vanishes around −5.5% strain, indicating a semiconductor to metal transition. Furthermore, the optical response, characterized by the absorption coefficient and optical conductivity, shows a pronounced dependence on the biaxial strain, with significant enhancement and spectral shifts observed in the ultraviolet (UV) region. These findings demonstrate that the Rb₂O monolayer possesses highly tunable electronic and optical properties, highlighting its potential for strain-engineered nanoelectronic and UV-range optoelectronic applications.

Özet

Bu çalışmada, iki boyutlu (2B) tek katmanlı rubidyum oksitin (Rb₂O) yapısal, elektronik ve çift eksenli gerinime bağlı özelliklerinin ilk prensipler incelemesi, WIEN2k programında yoğunluk fonksiyonel teorisi (DFT) kullanılarak kapsamlı bir şekilde incelenmiştir. Optimize edilmiş örgü sabiti yaklaşık 4.25 Å olarak bulunmuştur. Sıfır gerinim altında Rb₂O tek katmanlı yapısı yaklaşık 1.38 eV bant aralığına sahip yarıiletken davranış sergilemektedir. Elektronik özelliklerin çift eksenli gerinim altındaki değişimi −%6 ile +%6 aralığında sistematik olarak analiz edilmiştir. Elde edilen sonuçlar, bant aralığının gerinime güçlü bir şekilde bağlı olduğunu göstermektedir. Çekme gerinimi altında bant aralığı artarak +%6 gerinimde yaklaşık 1.58 eV değerine ulaşmaktadır. Buna karşılık, basma gerinimi altında bant aralığı hızla azalmakta ve yaklaşık −%5.5% gerinim civarında ortadan kalkarak yarıiletken-metal geçişine işaret etmektedir. Ayrıca, soğurma katsayısı ve optik iletkenlik ile karakterize edilen optik etkinin de gerinime belirgin şekilde bağlı olduğu, özellikle morötesi (UV) bölgede önemli artışlar ve spektral kaymaların meydana geldiği gözlemlenmiştir. Bu bulgular, Rb₂O tek katmanlı yapısının yüksek derecede ayarlanabilir elektronik ve optik özelliklere sahip olduğunu ortaya koymakta olup, gerinim mühendisliği temelli nanoelektronik ve UV bölgesinde çalışan optoelektronik uygulamalar için umut verici bir aday olduğunu göstermektedir.

🔖

Cite This Article

Boran, Y. (2026). Strain-Induced Electronic and Optical Properties of Rb2O Monolayer: Bandgap Modulation and Semiconductor to Metal Transition. Mehmet Akif Ersoy Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 17 Sayı: 1, 39–47. https://doi.org/10.29048/makufebed.1943578

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (21)

  1. Bertolazzi, S., Brivio, J., & Kis, A. (2011). Stretching and Breaking of Ultrathin MoS2. ACS Nano, 5(12), 9703-9709. https://doi.org/10.1021/nn203879f
  2. Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G. K. H., & Marks, L. D. (2020). WIEN2k: An APW+lo program for calculating the properties of solids. The Journal of Chemical Physics, 152(7), 074101. https://doi.org/10.1063/1.5143061
  3. Fu, B., Sun, J., Wang, C., Shang, C., Xu, L., Li, J., & Zhang, H. (2021). MXenes: Synthesis, Optical Properties, and Applications in Ultrafast Photonics. Small, 17(11), 2006054. https://doi.org/10.1002/smll.202006054
  4. John, R., & Padmavathi, S. (2016). Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase. Crystal Structure Theory and Applications, 05, 24-41. https://doi.org/10.4236/csta.2016.52003
  5. Ju, W., Li, T., Wang, H., Yong, Y., & Sun, J. (2015). Strain-induced semiconductor to metal transition in few-layer black phosphorus from first principles. Chemical Physics Letters, 622, 109-114. https://doi.org/10.1016/j.cplett.2015.01.038
  6. Lee, C., Wei, X., Kysar, J. W., & Hone, J. (2008).J.F., Cocoletzi, G. H., & Hoat, D. M. (2022). Theoreticalprediction of alkali oxide M2O (M = Na and K)monolayers and formation of their Janus structure.New Journal of Chemistry, 46(36), 17386-17393.https://doi.org/10.1039/D2NJ03118C
  7. Molina-Sánchez, A., & Wirtz, L. (2011). Phonons in single-layer and few-layer MoS2 and WS2. Physical Review B, 84(15), 155413. https://doi.org/10.1103/PhysRevB.84.155413
  8. Novoselov, K. S., Geim, A. K., Morozov, S. V., Jiang, D., Zhang, Y., Dubonos, S. V., Grigorieva, I. V., & Firsov, A. A.(2004). Electric Field Effect in Atomically Thin CarbonFilms. Science, 306(5696), 666-669.https://doi.org/doi:10.1126/science.1102896
  9. Perdew, J. P., Burke, K., & Ernzerhof, M. (1997).Generalized Gradient Approximation Made Simple[Phys. Rev. Lett. 77, 3865 (1996)]. Physical ReviewLetters, 78(7), 1396-1396.https://doi.org/10.1103/PhysRevLett.78.1396
  10. Roondhe, B., Sanyal, S. P., Jha, P. K., Ahuja, R., Shukla, S., &Saxena, S. (2021). H- and T-Li2O monolayers: Latestaddition to 2D flatlands. Applied Surface Science, 556,149737.https://doi.org/10.1016/j.apsusc.2021.149737
  11. Rueshwin, S. C. T., & Eithiraj, R. D. (2024). An investigationof the 2D Rb2O monolayer intrinsic properties from atheoretical perspective using DFT. Journal of Physicsand Chemistry of Solids, 187, 111855.https://doi.org/10.1016/j.jpcs.2023.111855
  12. Rueshwin, S. C. T., & Eithiraj, R. D. (2025). Structural,electronic, vibrational, optical and thermoelectricproperties of 1T-Na2O monolayer via MD and DFTstudy. Physica Scripta, 100(1), 015941.https://doi.org/10.1088/1402-4896/ad97ef
  13. Saha, S., Sinha, T. P., & Mookerjee, A. (2000). Electronicstructure, chemical bonding, and optical properties ofparaelectricBaTiO3. Physical Review B, 62(13), 8828-8834. https://doi.org/10.1103/PhysRevB.62.8828
  14. Sun, J., Wang, H.-T., Ming, N.-B., He, J., & Tian, Y. (2004).Optical properties of heterodiamond B2CN using first-principles calculations. Applied Physics Letters, 84(22),4544-4546. https://doi.org/10.1063/1.1758781
  15. Tran, F., & Blaha, P. (2009). Accurate Band Gaps ofSemiconductors and Insulators with a SemilocalExchange-Correlation Potential. Physical ReviewLetters, 102(22), 226401.https://doi.org/10.1103/PhysRevLett.102.226401
  16. Vogt, P., De Padova, P., Quaresima, C., Avila, J.,Frantzeskakis, E., Asensio, M. C., Resta, A., Ealet, B., & Le Lay, G. (2012). Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon. Physical Review Letters, 108(15), 155501. https://doi.org/10.1103/PhysRevLett.108.155501
  17. Wang, Q. H., Kalantar-Zadeh, K., Kis, A., Coleman, J. N., & Strano, M. S. (2012). Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nature Nanotechnology, 7(11), 699-712. https://doi.org/10.1038/nnano.2012.193
  18. Wei, Q., & Peng, X. (2014). Superior mechanical flexibility of phosphorene and few-layer black phosphorus. Applied Physics Letters, 104(25), 251915. https://doi.org/10.1063/1.4885215
  19. Zhang, J. L., Han, C., Hu, Z., Wang, L., Liu, L., Wee, A. T. S., & Chen, W. (2018). 2D Phosphorene: Epitaxial Growth and Interface Engineering for Electronic Devices. Advanced Materials, 30(47), 1802207. https://doi.org/10.1002/adma.201802207
  20. Zhang, K., Feng, Y., Wang, F., Yang, Z., & Wang, J. (2017b). Two dimensional hexagonal boron nitride (2D-hBN): synthesis, properties and applications. Journal of Materials Chemistry C, 5(46), 11992-12022. https://doi.org/10.1039/C7TC04300G
  21. Zhang, X., Zhang, Z., Zhao, X., Wu, D., Zhang, X., & Zhou, Z. (2017a). Tetragonal-structured anisotropic 2D metal nitride monolayers and their halides with versatile promises in energy storage and conversion. Journal of Materials Chemistry A, 5(6), 2870-2875. https://doi.org/10.1039/C6TA10980B