Excited state dynamics in a sodium and iodine co-doped lead telluride nanowire
Excited state dynamics in a sodium and iodine co-doped lead telluride nanowire
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钠和碘共掺杂碲化铅纳米线的激发态动力学
DOI：
10.1080/00268976.2021.1874557
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发表时间：
2021
影响因子：
1.7
通讯作者：
Kilin, D. S.
中科院分区：
文献类型：
--
作者：
Gima, Kevin;Inerbaev, Talgat M.;Kilin, D. S.
需要将废热转化为电能的材料来帮助解决全球变暖和其他气候挑战。热电纳米线是用于此类应用的新型超材料。非绝热耦合计算是理解热电材料中热激活电荷转移的关键。在这里，非绝热计算被用来评估碲化铅纳米线的电子弛豫速率。这项工作报告的结果PbTe（碲化铅）原子模型掺杂钠和碘，包含288个原子的模拟细胞周期性边界条件。计算是在VASP软件的基态DFT的基础上进行的。状态之间的转换建模的Redfield方程的运动参数化的飞行非绝热耦合沿着热化分子动力学轨迹。初始状态近似为电子从占据轨道到未占据轨道的提升。在每个过渡，相对于时间的能量和空间电荷分布的变化进行了计算，证明电荷转移的形成。电子和空穴弛豫速率的变化趋势符合能隙定律。
Materials that convert wasted heat into electricity are needed to help solve global warming and other climate challenges. Thermoelectric nanowires are novel metamaterials for such applications. Non-adiabatic coupling computations are critical in understanding thermally activated charge transfer in thermoelectric materials. Here, non-adiabatic computations are used to evaluate electron relaxation rates in lead telluride nanowires. This work reports results on PbTe (lead telluride) atomistic models doped with sodium and iodine that contain 288 atoms in simulation cells with periodic boundary conditions. The calculations are performed on the basis of ground-state DFT under the VASP software. The transitions between states are modelled in terms of Redfield equation of motion parameterised by on-the-fly non-adiabatic couplings along thermalised molecular dynamic trajectory. The initial states are approximated by the promotion of an electron from occupied to unoccupied Kohn–Sham orbital. In each transition, the change of the energy and spatial charge distribution with respect to time were calculated, demonstrating formation of charge transfer. The trends of electron and hole relaxation rates comply with the energy gap law.
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影响因子：
64.8
作者：
Biswas, Kanishka;He, Jiaqing;Kanatzidis, Mercouri G.
通讯作者：
Kanatzidis, Mercouri G.
影响因子：
9.7
作者：
Goyal, Anuj;Gorai, Prashun;Stevanovic, Vladan
通讯作者：
Stevanovic, Vladan
表面光电压的原子建模：在 Si(1 1 1):H 中的应用
DOI：
--
发表时间：
2008
期刊：
影响因子：
--
作者：
D. Kilin;D. Micha
通讯作者：
D. Micha
影响因子：
8.6
作者：
J. Perdew;K. Burke;M. Ernzerhof
通讯作者：
J. Perdew;K. Burke;M. Ernzerhof
DOI：
10.1063/1.3689858
发表时间：
2011
期刊：
The Journal of chemical physics
影响因子：
--
作者：
John A. Parkhill;D. G. Tempel;Alán Aspuru
通讯作者：
Alán Aspuru