Effects of diverse metal adsorptions on the electronic and optical properties of the β-Si3N4 (200) surface: A first-principles study
Effects of diverse metal adsorptions on the electronic and optical properties of the β-Si3N4 (200) surface: A first-principles study
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不同金属吸附对 β-Si3N4 (200) 表面电子和光学性质的影响：第一性原理研究
DOI：
10.1016/j.commatsci.2018.05.019
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发表时间：
2018-08-01
影响因子：
3.3
通讯作者：
La, Peiqing
中科院分区：
文献类型：
--
作者：
Lu, Xuefeng;Gao, Xu;La, Peiqing
本文采用第一性原理计算方法研究了六方氮化硅（β - si3n4）的电子结构和光学性质，特别是Li， Na， K, Be, Mg， Ca和Al在（2 0 0）表面的吸附行为、吸收和反射光谱、介电常数和损失函数。ca吸附表面具有较低的- 3.931 eV的吸附能，表明其具有较好的结构稳定性。7种吸附均以化学吸附为特征，吸附能普遍为负值，表明对上述金属形成的化学腐蚀的防御能力相对较弱。Li-、Na-、K-、Be-、Mg-、Ca-和al -吸附表面结构的带隙分别为0.113 eV、0.099 eV、0.113 eV、0.147 eV、0.154 eV、0.151 eV和0.111 eV，而β - si3n4清洁表面的带隙为0.143 eV，这可以更有效地衡量材料获得优异半导体性能的潜力。此外，表面对Na-、Mg-和ca的吸收光谱曲线下降到5.46 x 10(4) cm（-1）、4.94 x 10(4) cm（-1）和3.53 x 10(4) cm（-1）的较低峰值，与清洁表面的6.07 x 10(4) cm（-1）相比，分别下降了10.0%、18.6%和41.8%，其中表面的反射率光谱和介电损耗降低，这是太阳能电池工业非常重视和期待的。表明其在光电和微电子器件领域具有广阔的应用潜力。
We use first-principles calculations in this contribution to study electronic structures and optical properties, especially absorption and reflectivity spectra, dielectric constant and loss function of Li, Na, K, Be, Mg, Ca and Al adsorption behaviors on (2 0 0) surface of hexagonal silicon nitride (beta-Si3N4). The lower adsorption energy of - 3.931 eV for Ca-adsorbed surface indicates that it has more excellent structural stability. The seven kinds of adsorptions are all featured by chemisorption with commonly negative value of adsorption energy, implying relatively abated capacity of defending the chemical corrosion formed by metals mentioned above. Band gaps of surfaces with different adsorptions are 0.113 eV, 0.099 eV, 0.113 eV, 0.147 eV, 0.154 eV, 0.151 eV and 0.111 eV for Li-, Na-, K-, Be-, Mg-, Ca- and Al-adsorbed surface structure, respectively, along with 0.143 eV for clean surface of beta-Si3N4, which leads more efficient measures of potential for obtaining outstanding semiconductor properties for materials. Moreover, absorption spectra curve of surface drops to a lower peak value of 5.46 x 10(4) cm(-1), 4.94 x 10(4) cm(-1) and 3.53 x 10(4) cm(-1) for Na-, Mg- and Ca-adsorption, decreasing by 10.0%, 18.6% and 41.8% in contrast to clean surface, 6.07 x 10(4) cm(-1), respectively, in which the surface carries decreased reflectivity spectra and dielectric loss that are greatly valued and expected in solar cell industry, indicating its broader application potential in photoelectric and microelectronics devices fields.