Density-functional-theory-based calculations of formation energy and concentration of the silicon monovacancy

作者：Sholihun^*; Saito Mineo; Ohno Takahisa; Yamasaki Takahiro

来源：Japanese Journal of Applied Physics, 2015, 54(4): 041301.

DOI：10.7567/JJAP.54.041301

By using first-principles calculations, we study the formation energy and concentration of the silicon monovacancy. We use large-scale supercells containing up to 1728 atomic sites and confirm the convergence of calculational results with respect to the cell size. The formation energy is calculated to be 3.46 eV, and the vacancy concentration at the silicon melting point is estimated to be 7.4 x 10(16) cm(-3). These values are consistent with experimental results. We find that the vibrational effect significantly increases the vacancy concentration about 10(4) times.

• 出版日期2015-4