当前位置: X-MOL 学术Mater. Res. Bull. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Influence of the spin-orbit coupling effect on the electronic and thermoelectric properties of Cs2MI6 (M = Zr, Hf) variant perovskites
Materials Research Bulletin ( IF 5.4 ) Pub Date : 2021-02-01 , DOI: 10.1016/j.materresbull.2020.111112
Rehan Ullah , Malak Azmat Ali , Afzal Khan , G. Murtaza , Asif Mahmood , Shahid M. Ramay

Abstract Physical properties of Cs2MI6 (M = Zr, Hf) variant perovskites were investigated using full-potential linearized-augmented-plane-wave method to solve Kohn-Sham equation of density functional theory. Tolerance factors of 0.57 and 0.58 and positive phonon frequencies show cubic stability for Cs2HfI6 and Cs2ZrI6. The spin-orbit coupling (SOC) effect was taken into account while calculating electronic and thermoelectric properties. Cs2HfI6 was found with a direct band gap of 2.81 eV, this value decreases to 1.83 eV when SOC is applied. Where, Cs2ZrI6 showed an indirect band gap of 2.22 eV which turns out to be 1.66 eV with SOC effect. The d-states of M (Zr, Hf) were found responsible for down shift in the band gap when SOC is included. Furthermore, electronic conductivity, Seebeck coefficient and figure of merit were calculated with and without SOC. The excellent thermoelectric properties of Cs2MI6 pose these as promising materials for energy conversion.

中文翻译:

自旋轨道耦合效应对Cs2MI6 (M = Zr, Hf)变体钙钛矿电子和热电性能的影响

摘要 使用全电位线性增强平面波方法求解密度泛函理论的 Kohn-Sham 方程,研究了 Cs2MI6 (M = Zr, Hf) 变体钙钛矿的物理性质。0.57 和 0.58 的容差因子以及正声子频率显示 Cs2HfI6 和 Cs2ZrI6 的立方稳定性。在计算电子和热电特性时考虑了自旋轨道耦合 (SOC) 效应。发现 Cs2HfI6 的直接带隙为 2.81 eV,当应用 SOC 时,该值降低到 1.83 eV。其中,Cs2ZrI6 显示出 2.22 eV 的间接带隙,结果是 1.66 eV 与 SOC 效应。当包括 SOC 时,发现 M (Zr, Hf) 的 d 态是导致带隙下移的原因。此外,电子导电性,塞贝克系数和品质因数在有和没有 SOC 的情况下计算。Cs2MI6 优异的热电性能使其成为有前途的能量转换材料。
更新日期:2021-02-01
down
wechat
bug