Electronic structure of Lanthanum induced π-bonded Seiwatz chains on the Si(111)-(2 x 3) surface
Electronic structure of Lanthanum induced π-bonded Seiwatz chains on the Si(111)-(2 x 3) surface
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DOI：
10.1016/j.susc.2018.09.015
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发表时间：
2019-01-01
期刊：
影响因子：
1.9
通讯作者：
Tayran, Ceren
中科院分区：
文献类型：
--
作者：
Tayran, Ceren
本文用密度泛函理论研究了La在链状重构Si（111）-（2 × 3）表面上的原子和电子结构.镧原子位于表面上π键合的Seiwatz Si链之间的邻位区域。计算的电子能带结构是半导体的性质和带隙的计算值为0.74 eV。大部分的表面态与镧原子稳定Si悬挂键有关。当考虑自旋-轨道耦合效应时，最高占据态沿高对称点只有相对较小的分裂，约为沿着10.8 meV.
By using density functional theory, we have studied the atomic and electronic structures of Lanthanum on the chain-like reconstructed Si(111)-(2 x 3) surface with and without spin orbit coupling effect. The Lanthanum atoms are located between the pi-bonded Seiwatz Si-chains at the vicinal region on the surface. The calculated electronic band structure is semiconductor in character and the band gap is calculated value of 0.74 eV. The most of the surface states are related to stabilization of Si dangling bonds by Lanthanum atoms. When including the spin-orbit coupling effect, there is only relatively small splitting in the highest occupied state which is amount of 10.8 meV along the high symmetry points.