کنفرانس مهندسی برق ایران

صفحه اصلی / سی و سومین کنفرانس بین المللی مهندسی برق

Effect of Passivation on the Structural and Electronic Properties of Armchair MoSe2 Nanoribbons: A First-Principles Investigation

نویسندگان :

ََAmirreza Ghazi¹ Arash Yazdanpanah²

1- دانشگاه شهید بهشتی 2- دانشگاه شهید بهشتی

کلمات کلیدی :

MoSe2،armchair nanoribbon،edge passivation،DFT،Bandgap

چکیده :

In this study, we explore the electronic and structural properties of MoSe₂ nanoribbons, focusing on their band structure, band gap, binding energy, Mo-Se edge bond lengths, and edge bond angles. Using density functional theory (DFT), we systematically examine various edge passivation configurations and their impact on these properties. Our findings reveal that edge passivation significantly influences the electronic behavior of MoSe₂ nanoribbons. Notably, by adjusting the passivation, the band gap can be tuned from metallic to values approaching 1.1 eV, comparable to silicon, making certain configurations promising for CMOS technology. The computed band gaps exhibit indirect characteristics with O-H and Se-H passivations, which may limit their effectiveness in optoelectronic applications, while full passivation with F results in a direct band gap. Additionally, N-H passivation leads to metallic behavior.