Phase transformation mechanism of nominal Si(001) surface driven by hydrogen thermal annealing

• DOI: 10.1088/1402-4896/ad400e
• Publication Date: 2024-04-17T22:43:57Z
• Authors: Qing Ge; Jun Wang; Feng Lin; Shuaicheng Liu; Hao Zhai; Weiyu He; Yiming Bai; Yongqing Huang; Xiaomin Ren
• Keywords: Monatomic gas; Diatomic molecule

Abstract Herein, we report the phase transformation mechanism of nominal Si(001) surface driven by hydrogen thermal annealing. The energies H-terminated with different structures were calculated density functional theory. results show that monoatomic steps can transform into diatomic under proper ranges chemical potential. Combining thermodynamic and kinetic factors, can’t occur when annealing temperature lower or higher than 800 °C. In addition, phases types are alternately transformed through intermediate imperfection process gradually increases extension time. Finally, experiments have been carried experimental in good agreement mechanism. This study provides complete theoretical parameters for controlling