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Janus zirconium halide ZrXY (X, Y = Br, Cl and F) monolayers with high lattice thermal conductivity and strong visible-light absorption
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-15 , DOI: 10.1039/d2cp04002f Janpreet Singh 1 , Gurinder Singh 2 , Surya Kant Tripathi 3
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-15 , DOI: 10.1039/d2cp04002f Janpreet Singh 1 , Gurinder Singh 2 , Surya Kant Tripathi 3
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In this work, the structural, mechanical, and electronic properties of Janus zirconium halide monolayers have been systematically investigated using the first-principles calculations. After verifying the mechanical and dynamical stability of these monolayers, their electronic band structures have been predicted. These Janus monolayers have band gaps of 1.51–1.96 eV, which indicates their suitability for visible light absorption. The relaxation time and mobility of charge carriers are estimated using deformation potential theory, and the mobility of these monolayers has been predicted to be of the order ∼102 cm2 V−1 s−1. The lattice thermal conductivity has been calculated by solving the phonon Boltzmann transport equation using ShengBTE software. At 300 K, the in-plane lattice thermal conductivity has values of 76.94, 54.18, and 95.87 W m−1 K−1 for ZrBrCl, ZrBrF, and ZrClF monolayers, respectively. The higher group velocity and small anharmonic three-phonon scattering rate are the main reasons for the high lattice thermal conductivity of the ZrClF monolayer. The real and imaginary parts of the dielectric function are calculated to find the absorption coefficients and these monolayers have a high absorption coefficient of the order ∼106 cm−1 in the visible light range. Our results show that Janus zirconium halide monolayers are potential candidates for optoelectronic and photocatalytic applications.
中文翻译：
Janus 卤化锆 ZrXY（X、Y = Br、Cl 和 F）单分子层，具有高晶格热导率和强可见光吸收
在这项工作中，使用第一性原理计算系统地研究了 Janus 卤化锆单层的结构、机械和电子特性。在验证了这些单分子层的机械和动力学稳定性后，预测了它们的电子能带结构。这些 Janus 单分子层的带隙为 1.51–1.96 eV，这表明它们适合吸收可见光。电荷载流子的弛豫时间和迁移率是使用变形势理论估计的，并且这些单层的迁移率已被预测为 ∼10 2 cm 2 V −1 s −1的数量级. 通过使用 ShengBTE 软件求解声子玻尔兹曼输运方程计算了晶格热导率。在 300 K 时，ZrBrCl、ZrBrF 和 ZrClF 单层的面内晶格热导率分别为 76.94、54.18和 95.87 W m -1 K -1 。较高的群速度和较小的非谐三声子散射率是 ZrClF 单层晶格热导率较高的主要原因。计算介电函数的实部和虚部以求出吸收系数，这些单分子层具有高吸收系数，约为 ∼10 6 cm -1在可见光范围内。我们的研究结果表明，Janus 卤化锆单层膜是光电和光催化应用的潜在候选者。
更新日期：2022-11-15
中文翻译：
Janus 卤化锆 ZrXY（X、Y = Br、Cl 和 F）单分子层，具有高晶格热导率和强可见光吸收
在这项工作中，使用第一性原理计算系统地研究了 Janus 卤化锆单层的结构、机械和电子特性。在验证了这些单分子层的机械和动力学稳定性后，预测了它们的电子能带结构。这些 Janus 单分子层的带隙为 1.51–1.96 eV，这表明它们适合吸收可见光。电荷载流子的弛豫时间和迁移率是使用变形势理论估计的，并且这些单层的迁移率已被预测为 ∼10 2 cm 2 V −1 s −1的数量级. 通过使用 ShengBTE 软件求解声子玻尔兹曼输运方程计算了晶格热导率。在 300 K 时，ZrBrCl、ZrBrF 和 ZrClF 单层的面内晶格热导率分别为 76.94、54.18和 95.87 W m -1 K -1 。较高的群速度和较小的非谐三声子散射率是 ZrClF 单层晶格热导率较高的主要原因。计算介电函数的实部和虚部以求出吸收系数，这些单分子层具有高吸收系数，约为 ∼10 6 cm -1在可见光范围内。我们的研究结果表明，Janus 卤化锆单层膜是光电和光催化应用的潜在候选者。
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