Possible effects of oxygen in Te-rich Σ3 (112) grain boundaries in CdTe

Feng, Chunbao; Yin, Wan‐Jian; Nie, Jinlan; Zu, Xiaotao; Huda, M. N.; Wei, Su‐Huai; Al‐Jassim, Mowafak; Yan, Yanfa

doi:10.1016/j.ssc.2012.05.006

Cited by 27 publications

(28 citation statements)

References 17 publications

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“…For the Σ3 (112) GBs in figure 1, we find that the Te-core GB is more stable than the Cd-core GB, which is consistent with both a previous theoretical calculation [33] and the fact that only the Te-core was found in most experiments [24]. Previous studies showed that the Te-core Σ3 (112) GB is more harmful than the Cd-core Σ3 (112) GB due to the deep gap states associated with the Te-core, although it can be more easily passivated [33,34]. Also, the Σ5 (130) GBs have comparable formation energies as the Σ3 (112) GBs, whereas they are less stable than the Σ5 (120) GBs.…”

Section: Resultssupporting

confidence: 88%

“…In the Cd-core, the two Cd atoms with DBs (denoted by A and B) repel each other due to lack of electrons and Coulomb interaction, resulting in a large Cd-Cd distance of 4.52 Å. However, in the Te-core, the two Te atoms (denoted by E and F) with occupied dangling bond states can interact with each other, forming a bonding state inside the valence band and an anti-bonding level above the valence-band maximum (VBM), consistent with previous studies [33,34]. The calculated bond distance between the two Te atoms is 3.44 Å.…”

Section: Methods Of the Calculationssupporting

confidence: 88%

“…In this Te-core Σ5 GB, the bond length is 2.76 Å, so the anti-bonding Te-Te σ wrong bond state is pushed above the CBM. However in the Te- core Σ3 GB, the Te-Te wrong bond length is much longer at 3.51 Å [34]. Hence, the anti-bonding state of the Te-core Σ3 GB is located deep inside the band gap, and can trap electrons.…”

Section: Resultsmentioning

confidence: 99%

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Stability and electronic structure of the low-Σgrain boundaries in CdTe: a density functional study

et al. 2015

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Section: Resultssupporting

confidence: 88%

Section: Methods Of the Calculationssupporting

confidence: 88%

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Stability and electronic structure of the low-Σgrain boundaries in CdTe: a density functional study

et al. 2015

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“…(112 ̅ ) boundary is extremely common in bulk polycrystalline semiconductors and has been studied in diamond, 26 silicon, [27][28][29][30] III-Vs 31 and II-VIs. 32,33 A variety of reconstructions have been observed and/or calculated for Ʃ3 (112 ̅ ) boundaries in these different materials; the boundary also been proposed as a preferential site for impurity atoms. 30,[32][33][34] Some effort has been made to understand and passivate their detrimental activity in solar cell materials.…”

mentioning

confidence: 99%

Nonradiative Step Facets in Semiconductor Nanowires

Sanchez

Zhang

Tait³

et al. 2017

Nano Lett.

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One of the main advantages of nanowires for functional applications is their high perfection, which results from surface image forces that act on line defects such as dislocations, rendering them unstable and driving them out of the crystal. Here we show that there is a class of step facets that are stable in nanowires, with no long-range strain field or dislocation character. In zinc-blende semiconductors, they take the form of Σ3 (112) facets with heights constrained to be a multiple of three {111} monolayers. Density functional theory calculations show that they act as nonradiative recombination centers and have deleterious effects on nanowire properties. We present experimental observations of these defects on twin boundaries and twins that terminate inside GaAsP nanowires and find that they are indeed always multiples of three monolayers in height. Strategies to use the three-monolayer rule during growth to prevent their formation are discussed.

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“…Thus, it is extremely important to minimize those through passivation by post-deposition treatments [11]. Among various postdeposition treatments, wet chemical etching of CdTe is generally used to create Te-rich regions on the CdTe surface, for forming a low resistance back contact to polycrystalline CdTe thin films.…”

Section: Introductionmentioning

confidence: 99%