Tunable electronic and optical properties of monolayer β-MTe (M = Si, Sn) under mechanical strain and electric fields
Tunable electronic and optical properties of monolayer β-MTe (M = Si, Sn) under mechanical strain and electric fields
Tran The Quang(Faculty of Technology and Engineering, Thai Binh University, Hung Yen 17000, Vietnam); Nguyen Hoang Linh(Department of Materials Convergence and System Engineering, Changwon National University, Changwon 51140, Republic of Korea); Dinh The Hung(Phenikaa School of Engineering, Phenikaa University, Hanoi 100000, Vietnam); Do Van Truong(School of Mechanical Engineering, Hanoi University of Science and Technology, Hanoi 10000, Vietnam)
62권 6호, 1171~1188쪽
초록
In this study, we employed density functional theory (DFT) to investigate the tunable electronic and optical properties of 2D monochalcogenide monolayers β-MTe (M = Si, Sn) under mechanical strain and external electric felds. Our results reveal that these materials exhibit highly anisotropic mechanical properties, with anisotropy coefcients κ of 0.222 for β-SiTe and 0.216 for β-SnTe. The fracture strengths in the armchair and zigzag directions are 1.85 N/m and 1.91 N/m for β-SiTe, and 2.62 N/m and 1.50 N/m for β-SnTe. Both β-SiTe and β-SnTe are direct semiconductors at equilibrium, with bandgaps of 1.39 eV and 1.69 eV, respectively. Notably, their electronic properties are highly sensitive to external stimuli, showing significant changes in energy band structures. Furthermore, the refractive index and optical refectivity in the infrared region exhibit a marked decrease under strain but remain largely unaffected by electric felds. These fndings provide crucial insights into the modulation of electronic and optical behaviors in β-MTe monolayers, highlighting their potential for integration into next-generation microelectronic and optoelectronic devices.
Abstract
In this study, we employed density functional theory (DFT) to investigate the tunable electronic and optical properties of 2D monochalcogenide monolayers β-MTe (M = Si, Sn) under mechanical strain and external electric felds. Our results reveal that these materials exhibit highly anisotropic mechanical properties, with anisotropy coefcients κ of 0.222 for β-SiTe and 0.216 for β-SnTe. The fracture strengths in the armchair and zigzag directions are 1.85 N/m and 1.91 N/m for β-SiTe, and 2.62 N/m and 1.50 N/m for β-SnTe. Both β-SiTe and β-SnTe are direct semiconductors at equilibrium, with bandgaps of 1.39 eV and 1.69 eV, respectively. Notably, their electronic properties are highly sensitive to external stimuli, showing significant changes in energy band structures. Furthermore, the refractive index and optical refectivity in the infrared region exhibit a marked decrease under strain but remain largely unaffected by electric felds. These fndings provide crucial insights into the modulation of electronic and optical behaviors in β-MTe monolayers, highlighting their potential for integration into next-generation microelectronic and optoelectronic devices.
- 발행기관:
- 한국세라믹학회
- 분류:
- 재료공학