Laghzaoui S, Lamrani A Fakhim, Laamara R Ahl, Maskar E, Tuxtamishev Botir Qonishevich, Laref Amel, Rai D P
LPHE-Modeling and Simulation, Faculty of Sciences, Mohammed V University in Rabat Rabat Morocco
ENS-Rabat Physics Department, Mohammed V University in Rabat B. P. 5118 Morocco
RSC Adv. 2022 Oct 6;12(44):28451-28462. doi: 10.1039/d2ra04499d. eCollection 2022 Oct 4.
The electronic, magnetic, optical and thermoelectric (TE) properties of Sn Mn A O (A = Mo/Tc) have been examined using density functional theory (DFT) based on the FP-LAPW approach. The results suggested that all the doped compounds show a half-metallic ferromagnet property with a 100% spin polarization at the Fermi level within GGA and mBJ. Moreover, doping SnO with double impurities reduces the bandgap. The reduced bandgaps are the result of impurity states which arise due to the Mn and Mo/Tc doping, leading to the shifts of the minima of the conduction band towards the Fermi energy caused by substantial hybridization between transition metals 3d-4d and O-2p states. Also, the (Mn, Mo) co-doped SnO system exhibits a ferromagnetic ground state which may be explained by the Zener double exchange mechanism. While the mechanism that controls the ferromagnetism in the (Mn, Tc) co-doped SnO system is p-d hybridization. Therefore, the role of this study is to illustrate the fact that half-metallic ferromagnet material is a good absorber of sunlight (visible range) and couples to give a combined effect of spintronics with optronics. Our analysis shows that Sn Mn Mo O and Sn Mn Tc O are more capable of absorbing sunlight in the visible range compared to pristine SnO. In addition, we report a significant result for the thermoelectric efficiency of ∼0.114 and ∼0.11 for Sn Mn Mo O and Sn Mn Tc O, respectively. Thus, the coupling of these magnetic, optical, and thermoelectric properties in (Mn, A = Mo or Tc) co-doped SnO can predict that these materials are suitable for optoelectronic and thermoelectric systems.
基于FP-LAPW方法，利用密度泛函理论（DFT）研究了SnMnAO（A = Mo/Tc）的电学、磁学、光学和热电（TE）性质。结果表明，在广义梯度近似（GGA）和改进的 Becke-Johnson （mBJ）近似下，所有掺杂化合物在费米能级处均表现出半金属铁磁特性，自旋极化率为100%。此外，用双杂质掺杂SnO会减小带隙。带隙减小是由于Mn和Mo/Tc掺杂产生杂质态的结果，导致过渡金属3d-4d与O-2p态之间的大量杂化，使导带最小值向费米能移动。而且，（Mn，Mo）共掺杂的SnO体系表现出铁磁基态，这可能由齐纳双交换机制来解释。而在（Mn，Tc）共掺杂的SnO体系中，控制铁磁性的机制是p-d杂化。因此，本研究的作用在于说明半金属铁磁材料是太阳光（可见光范围）的良好吸收体，并且能将自旋电子学与光电子学结合起来产生综合效应。我们的分析表明，与原始的SnO相比，SnMnMoO和SnMnTcO在可见光范围内更能吸收太阳光。此外，我们分别报道了SnMnMoO和SnMnTcO的热电效率约为0.114和0.11这一显著结果。因此，（Mn，A = Mo或Tc）共掺杂的SnO中这些磁学、光学和热电性质的耦合可以预测这些材料适用于光电子和热电系统。
