CAJ | 학술논문

建立了 SrO/GaN(0001)2×2表面吸附模型,采用基于第一性原理的密度泛函理论平面波超软赝势方法对 SrO 分子的吸附生长进行了计算,详细研究了 SrO 分子在表面的吸附位置、吸附能及表面化学键特性。计算发现,SrO 分子在 GaN(0001)表面吸附不会发生分解,最稳定吸附位为 Ga 桥位,吸附能达到7.257~7.264 eV。通过电荷布居数和态密度分析, SrO 分子吸附后 O 与表面的一个 Ga 原子形成的化学键表现出共价键特征,电子由SrO 转移给表面部分Ga原子,GaN(0001)仍存在表面态。
건립료 SrO/GaN(0001)2×2표면흡부모형,채용기우제일성원리적밀도범함이론평면파초연안세방법대 SrO 분자적흡부생장진행료계산,상세연구료 SrO 분자재표면적흡부위치、흡부능급표면화학건특성。계산발현,SrO 분자재 GaN(0001)표면흡부불회발생분해,최은정흡부위위 Ga 교위,흡부능체도7.257~7.264 eV。통과전하포거수화태밀도분석, SrO 분자흡부후 O 여표면적일개 Ga 원자형성적화학건표현출공개건특정,전자유SrO 전이급표면부분Ga원자,GaN(0001)잉존재표면태。
The adsorption of SrO on GaN (0001)2×2 surface was theoretically calculated employing the density functional theory within a plane-wave ultrasoft pseudopotential scheme.The adsorption orientation,the adsorp-tion energy,and the bonding characteristics of SrO molecule were studied.The simulated results showed that SrO adsorbs on GaN(0001)surface mainly in the form of undissociated molecule and the most stable position of SrO on surface was at the bridge site of Ga,and the chemical bonding energy was achieved to be 7.257-7.264 eV.The charge population and PDOS reveal that the chemical bonding of Ga-O shows a covalent bonding property.After adsorption,electrons of SrO transfer to part Ga atoms of the GaN(0001)surface,and the sur-face exists still the surface state.