First-Principles Calculation of Mechanical Properties and Thermal Conductivity of C-Doped AlN

Due to its good thermal conductivity and small thermal expansion coefficient, aluminum nitride (AlN) is an excellent material for thermal shock resistance. Recently, carbon (C) doping has emerged as a potential strategy for tailoring the properties of AlN, but its effects on the mechanical properties and thermal conductivity of AlN remain unclear. In the present study, the mechanical properties and thermal conductivity of C-doped AlN (C@AlN) with various C-doping densities were investigated using first-principles calculations based on density functional theory. The results suggest that C doping often leads to an increase in the c lattice constant. When the C-doping concentration reaches 12.5%, the structural symmetry of 4C@AlN is fully broken. In addition, as the C-doping density increases, the strength and stiffness of C@AlN generally decrease while the ductility increases. Moreover, the thermal conductivity of C@AlN generally decreases as the C-doping density increases, mainly because of the structural distortion. Meanwhile, as the C-doping density reaches 12.5%, the thermal conductivity of 4C@AlN anomalously increases, due to the symmetry breakage.