کنفرانس مهندسی برق ایران

صفحه اصلی / سی و سومین کنفرانس بین المللی مهندسی برق

Carbon Doping and Defect Engineering in Hexagonal Boron Nitride: Insights from First-Principles Calculations

نویسندگان :

Matin Bakhtavari Mamagani¹ Maryam Keshavarz Afshar² Ebrahim Nadimi³

1- دانشگاه صنعتی خواجه نصیرالدین طوسی 2- دانشگاه صنعتی خواجه نصیرالدین طوسی 3- دانشگاه صنعتی خواجه نصیرالدین طوسی

کلمات کلیدی :

hexagonal boron nitride،Carbon doping،Defect engineering،Resistive Random Access Memory،Density functional theory (DFT)،first princ

چکیده :

Hexagonal boron nitride, also known as h-BN, has been discovered to have excellent thermal stability, high breakdown field, and tunable defect properties, and so has been introduced as a promising material for resistive random-access memory (RRAM) applications. This study investigates the effects of carbon doping on defect formation and electronic properties in bilayer h-BN using density functional theory (DFT) calculations. Formation energies and density of states (DOS) were analyzed for different configurations, showing that carbon doping reduces the formation energy of boron vacancies (VB), especially near sites where carbon substitutes boron. This gives a theoretical explanation for the experimental results that showed an increase in defect density when carbon is introduced during synthesis. DOS analysis revealed that carbon doping changes some of the electronic properties, revealing n-type conduction when carbon replaces boron and p-type conduction when it replaces nitrogen. These findings offer insights into defect engineering in carbon-doped h-BN.