Bismuth Doping of CdTe: The Effect of Spin–Orbit Coupling,Physica Status Solidi (B) - Basic Solid State Physics

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Bismuth Doping of CdTe: The Effect of Spin–Orbit Coupling
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-05-14 , DOI: 10.1002/pssb.201900693
Juan Alberto Ríos-González ₁ , Eduardo Menéndez-Proupin ₂ , Juan Luis Peña ₁

Affiliation

Using the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional, with the range‐separation parameter modified to match the CdTe bandgap, the electronic structure and thermodynamic properties of bismuth‐doped CdTe are calculated. The energy levels associated with bismuth in CdTe bandgap can be obtained only when the spin–orbit coupling (SOC) is included. Substitutional and interstitial Bi atom positions in CdTe lattice are investigated. Contrary to the outcome of calculations without SOC, these simple defects generate bands inside the CdTe bandgap. These bands can act as intermediate steps in two‐step light absorption processes that lead to increasing the photocurrent in the solar cell.

中文翻译：

CdTe的铋掺杂：自旋-轨道耦合的影响

使用Heyd，Scuseria和Ernzerhof（HSE）混合功能，并修改了范围分离参数以匹配CdTe带隙，从而计算了铋掺杂CdTe的电子结构和热力学性质。仅当包含自旋-轨道耦合（SOC）时，才能获得与CdTe带隙中的铋相关的能级。研究了CdTe晶格中取代和填隙Bi原子的位置。与没有SOC的计算结果相反，这些简单的缺陷会在CdTe带隙内产生能带。这些带可以充当两步光吸收过程的中间步骤，从而导致太阳能电池中的光电流增加。

更新日期：2020-05-14

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