نانومقیاس

نانومقیاس

مطالعه خواص الکترونی هتروساختار In2O3/NbS2 و بررسی رفتار جذب گاز NO2 بر روی آن: مطالعه نظریه تابعی چگالی

نوع مقاله : مقاله پژوهشی

نویسنده
گروه فیزیک، دانشکده علوم پایه، دانشگاه شهید مدنی آذربایجان، تبریز، ایران
چکیده
در این پژوهش، ویژگی‌های هندسی و الکترونی هتروساختار In2O3/NbS2 وقابلیت آن برای تشخیص و حسگری گاز NO₂ با استفاده از محاسبات نظریه تابعی چگالی مورد مطالعه قرار گرفت. محاسبات انرژی جذب، انتقال بار و چگالی حالت‌ها نشان می‌دهد که این هتروساختار برهم‌کنش قابل‌توجهی با مولکول NO₂ ایجاد می‌کند. انرژی جذب محاسبه شده برای مولکول NO₂ در پایدارترین پیکربندی خود برابر با 0.84 الکترون ولت می‌باشد و همچنین براساس محاسبات تجزیه‌وتحلیل بار بدِر، مولکول NO₂ در تمام پیکربندی‌ها بار الکتریکی از سطح دریافت می‌کند که نشان‌دهنده برهمکنش قابل‌توجه بین مولکول و سطح می‌باشد. بررسی چگالی حالت‌های تصویر شده نیز همپوشانی قوی اوربیتال‌ها بین اتم‌های مولکول و سطح را تأیید می‌کند. تغییرات چشمگیر در خواص الکترونی هتروساختار In₂O₃/NbS₂ پس از جذب، این ساختار را به عنوان گزینه‌ای امیدبخش برای طراحی حسگرهای گاز NO₂ با حساسیت و انتخاب‌پذیری بالا معرفی می‌نماید.
کلیدواژه‌ها
موضوعات

عنوان مقاله English

Electronic Properties and NO₂ Gas Adsorption Behavior of the In₂O₃/NbS₂ Heterostructure: A Density Functional Theory Study

نویسنده English

Mina Yaghoobi Notash
Department of physics, Faculty of basic science, Azarbaijan Shahid Madani University, Tabriz, Iran
چکیده English

In this study, the geometric and electronic properties of the In₂O₃/NbS₂ heterostructure and its potential for NO₂ gas detection and sensing were investigated using density functional theory (DFT) calculations. The calculations of adsorption energy, charge transfer, and density of states reveal a significant interaction between the heterostructure and the NO₂ molecule. The calculated adsorption energy for the NO₂ molecule in its most stable configuration is –0.84 eV. Furthermore, based on Bader charge analysis, the NO₂ molecule gains 0.325 electrons from the surface, indicating notable interaction between the molecule and the surface. Analysis of the projected density of states also confirms strong orbital hybridization between the atoms of the molecule and the surface. The considerable changes in the electronic properties of the heterostructure following adsorption suggest In₂O₃/NbS₂ as a promising candidate for the design of high-sensitivity and high-selectivity NO₂ gas sensors.

کلیدواژه‌ها English

In2O3/NbS2 heterostructure
Density functional theory
Adsorption energy
Bader charge analysis
projected density of states
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