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首页> 外文期刊>RSC Advances >Controlling the electronic and optical properties of HfS2 mono-layers via lanthanide substitutional doping: a DFT+U study
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Controlling the electronic and optical properties of HfS2 mono-layers via lanthanide substitutional doping: a DFT+U study

机译：通过镧系元素替代掺杂控制HFS2单层的电子和光学性质：DFT + U研究

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Two dimensional HfS _(2) is a material with potential applications in the field of photo-catalysis and advanced solid state devices. Density functional theory with the Hubbard U parameter (DFT+ U ) calculations were carried out to investigate the structural, electronic and optical properties of lanthanide dopant atoms (LN = La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu) in the HfS _(2) mono-layer. The calculated electronic band gap for a pristine HfS _(2) mono-layer is 1.30 eV with a non-magnetic ground state. The dopant substitutional energies under both Hf-rich and S-rich conditions were evaluated, with the S-rich condition for the dopant atoms being negative. This implies that the incorporation of these LN dopant atoms in the HfS _(2) is feasible and experimental realization possible. The introduction of LN dopant atoms in the HfS _(2) mono-layer resulted in a significant change of the material properties. We found that the presence of LN dopant atoms in the HfS _(2) mono-layer significantly alters its electronic ground states by introducing defect states as well as changes in the overall density of states profile resulting in a metallic ground state for the doped mono-layers. The doped mono-layers are all magnetic with the exception of La and Lu dopant atoms. We found that LN dopant atoms in the HfS _(2) mono-layer influence the absorption and reflectivity spectra with the introduction of states in the lower frequency range (<1.30 eV). Furthermore, we showed that the applicability of doped HfS _(2) mono-layers as photo-catalysts is very different compared with the pristine HfS _(2) mono-layer.
机译：二维HFS _（2）是一种具有潜在应用在光催化和先进的固态设备领域的材料。利用哈伯德U参数（DFT + U）计算的密度函数理论进行了计算，以研究镧系元素掺杂剂原子的结构，电子和光学性质（Ln = La，Ce，Pr，Nd，Pm，Sm，Eu，Gd，Tb，在HFS _（2）单层中的DY，HO，ER，TM，YB和LU）。用于原始HFS _（2）单层的计算的电子带隙是1.30eV，具有非磁性接地状态。评价富含HF的富含HF的富含HF和富型条件下的掺杂剂的替代能量，掺杂剂原子为阴性的富型条件。这意味着在HFS _（2）中将这些LN掺杂剂原子掺入可行和实验性实现。在HFS _（2）单层中引入LN掺杂剂原子导致材料性能的显着变化。我们发现，HFS _（2）单层中LN掺杂剂原子的存在通过引入缺陷状态以及状态曲线的总密度的变化显着改变其电子地面状态，从而导致掺杂单声道的金属地面状态 - 层。除了LA和Lu掺杂剂原子外，掺杂的单层都是磁性的。我们发现HFS _（2）单层中的LN掺杂剂原子会影响吸收和反射光谱，并在较低频率范围内引入状态（<1.30eV）。此外，我们表明，与原始HFS _（2）单层相比，掺杂HFS _（2）单层作为光催化剂的单层的适用性与光催化剂非常不同。

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