[21p-A105-1~9] 15.3 III-V族エピタキシャル結晶・エピタキシーの基礎

▲ [21p-A105-2] Surface Stability of reconstructions on BAs (111) surface: An Ab Initio-Based Approach

〇Peiyang Cai¹、Toru Akiyama²、Tomomasa Kiyozawa¹、Takafumi Hatano¹、Shunta Harada^1,3、Miho Tagawa^1,3、Hiroshi Ikuta¹、Toru Ujihara^1,3 (1.Grad. School of Eng. Nagoya Univ.、2.Grad. School of Eng. Mie Univ.、3.IMaSS Nagoya Univ.)

キーワード：Boron arsenide, first-principles, surface reconstruction

III-V semiconductor BAs has become a material of great interest in recent years due to the extremely high thermal conductivity of 1300 W/ m·K . However, epitaxial growth of BAs has not been reported, and the research on the 2D properties of BAs is still at the stage of calculation. Kangawa et al. proposed that first-principles surface reconstruction calculations can provide guidance for the growth conditions of epitaxy methods such as MBE and MOVPE. Calculating the stability of various reconstructed surfaces that may be formed under different experimental conditions will help us to select appropriate conditions to control the epitaxy growth process to a certain extent.
In this study, we calculated the stability of various reconstructed BAs (111) surfaces under As-rich and B-rich conditions, which illustrates which surface reconstruction is relatively easier to form during crystal growth. Our calculations are based on density-functional theory (DFT) using generalized gradient approximation (GGA) and norm-conserving pseudopotentials. The relative stability among various surfaces was assessed using the surface formation energy.