基于第一性原理的扶手椅型和锯齿型C0.5/(BN)0.5异质结单壁纳米管载流子迁移率研究OA

This work investigates the carrier mobility of armchair(n=3-8)and zigzag(n=4-9)C0.5/(BN)0.5 heterojunction single-walled nanotubes based on density functional theory combined with deformation potential theory.Key transport-related parameters,including elastic modulus,carrier effective mass,and deformation potential constant,are systematically evaluated to uncover the effects of tube diameter and chirality on charge transport.Research results showed that,the calculated elastic modulus spans 15.98～56.78×10-8 J/m,with tunable effective masses in the range of 0.16～0.98 m0,accompanied by pronounced variations in deformation potential constants(0.28～8.04 eV).Mobility analysis reveals a pronounced diameter dependence:the zigzag(5,0)nanotube achieves the highest electron and hole mobilities of 193414 cm2/Vs and 35372 cm2/Vs,respectively.In the armchair family,(3,3)and(8,8)nanotubes exhibit superior electron(2371 cm2/Vs)and hole(717 cm2/Vs)mobilities.Through a comprehensive comparison of 12 chiral configurations,results demonstrate that C/BN heterojunctions enable cooperative bandgap engineering and high-mobility charge transport,offering both theoretical insight and promising material platforms for next-generation high-performance nanoelectronic devices.