First-Principles Study of the 30° and 90° Partial Dislocations in HgTe, CdTe, and Hg0.7Cd0.3Te,Physica Status Solidi (B) - Basic Solid State Physics

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First-Principles Study of the 30° and 90° Partial Dislocations in HgTe, CdTe, and Hg0.7Cd0.3Te
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-08-17 , DOI: 10.1002/pssb.202200180
Nigel Lee En Hew _{1,

2} , Dino Spagnoli ₂ , Lorenzo Faraone ₁

Affiliation

The goals of this study are to use density functional theory to study the core structure energetics of the 30° and 90° partial dislocations in HgTe, CdTe, and Hg_0.7Cd_0.3Te as well as the density of states of these dislocations in CdTe and Hg_0.7Cd_0.3Te. For the 30° partial dislocations, two stable dislocation pairs were found. The pair with a double-periodic α-core (Te) dislocation and a single-periodic β-core (Hg/Cd) dislocation was found to be the most stable out of the two for the simulation sizes tested. For the 90° partial dislocations, two stable dislocation pairs were also found. The first has a single-periodic β-core dislocation and a single-periodic α-core dislocation, whereas the second has a double-periodic β-core dislocation and a single-periodic α-core dislocation. The most stable out of the two depends on the simulation size tested. For both of these partial dislocations in Hg_0.7Cd_0.3Te, it was found that it is energetically favourable for Hg atoms to segregate to the dislocation cores. Furthermore, in CdTe and Hg_0.7Cd_0.3Te, it was found that the 90° partial dislocations are likely to be more detrimental to the material optoelectronic properties since they introduce more mid-gap states within the band gap in comparison to the 30° partial dislocations.

中文翻译：

HgTe、CdTe 和 Hg0.7Cd0.3Te 中 30° 和 90° 部分位错的第一性原理研究

本研究的目的是利用密度泛函理论研究 HgTe、CdTe 和 Hg _0.7 Cd _0.3 Te 中 30° 和 90° 部分位错的核心结构能量学以及这些位错在 CdTe 和汞_0.7镉_0.3特。对于 30° 部分位错，发现了两个稳定的位错对。发现具有双周期 α 核 (Te) 位错和单周期 β 核 (Hg/Cd) 位错的对是所测试模拟尺寸中最稳定的。对于 90° 部分位错，还发现了两个稳定的位错对。第一个具有单周期 β 核位错和单周期 α 核位错，而第二个具有双周期 β 核位错和单周期 α 核位错。两者中最稳定的取决于测试的模拟大小。_{对于 Hg 0.7} Cd _0.3 Te中的这两种部分位错，发现它在能量上有利于 Hg 原子偏析到位错核。此外，在 CdTe 和 Hg_0.7 Cd _0.3 Te，发现 90° 部分位错可能对材料光电特性更有害，因为与 30° 部分位错相比，它们在带隙内引入了更多的中间带隙状态。

更新日期：2022-08-17

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