Structure and effects of double-positioning twin boundaries in CdTe

Yan, Yanfa; Al‐Jassim, Mowafak; Jones, K. M.

doi:10.1063/1.1598641

Cited by 66 publications

(60 citation statements)

References 21 publications

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“…Both lamellar twins and DPTB have been found previously in binary CdTe alloys [11,12,27,28]. Lamellar twins have neither dangling bonds nor wrong bonds, thus they have negligible effects on electronic properties; for DPTBs, however, there are dangling bonds that may affect the electronic properties [12,28]. The effects of lamellar twins or DPTB on ferroelectricity of Cd(Zn)Te have not been investigated yet.…”

Section: Double-position Twinsmentioning

confidence: 93%

HREM studies of twins in Cd1−xZnxTe (x≈0.04) thin films grown by molecular beam epitaxy

He¹,

Stolitchnov²,

Setter³

et al. 2009

Journal of Alloys and Compounds

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Section: Double-position Twinsmentioning

confidence: 93%

HREM studies of twins in Cd1−xZnxTe (x≈0.04) thin films grown by molecular beam epitaxy

He¹,

Stolitchnov²,

Setter³

et al. 2009

Journal of Alloys and Compounds

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“…Actually, previous experimental HRTEM image demonstrated this simple CSL GB structure, but it can not clearly depict the internal atomic configuration, especially for the interstitial atoms which might have low contrast. 5 Therefore, theoretical understanding becomes an important method to reveal the GBs structure.…”

Section: A Self-passivation Rulementioning

confidence: 99%

“…For example, Fig. 1a shows the widely adopted CSL model of CdTe Σ3 (112) GB, [5][6][7][8][9] which is constructed with two (112) planes merged together. At the boundary, six atomic sites from the two grains coincide, and a vacancy region is formed between the two surfaces.…”

Section: A Self-passivation Rulementioning

confidence: 99%

“…For example, a CdTe Σ3 (112) GB model (hereafter called a prototype GB) was constructed in this way and adopted in a series of previous theoretical studies. [5][6][7][8][9] It is well known that covalent bonds have prominent reconstruction characteristics, for example, surface reconstructions, [10][11][12][13] edge reconstructions 14,15 and interface reconstructions 16,17 . Obviously, the atomic configuration of prototype CSL Σ3 (112) GBs, without carefully accounting for bond rearrangement, is questionable.…”

Section: Introductionmentioning

confidence: 99%

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Self-passivation rule and structure of CdTe Σ3 (112) grain boundaries

et al. 2016

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The theoretical study of grain boundaries (GBs) in polycrystalline semiconductors is currently stalemated by their complicated nature, which is difficult to extract from any direct experimental characterization. Usually, coincidence-site-lattice (CSL) models are constructed simply by aligning two symmetric planes, ignoring various possible reconstructions. Here, we propose a general self-passivation rule to determine the low-energy GB reconstruction, and find new configurations for the CdTe ∑3 (112) GBs. First-principles calculations show that it has lower formation energies than the prototype GBs adopted widely in previous studies. Surprisingly, the reconstructed GBs show self-passivated electronic properties without deep-level states in the band gap. Based on the reconstructed configurations, we revisited the influence of CdCl2 post-treatment on the CdTe GBs, and found that the addition of both Cd and Cl atoms in the GB improves the photovoltaic properties by promoting self-passivation and inducing n-type levels, respectively. The present study provides a new route for further studies of GBs in covalent polycrystalline semiconductors and also highlights that previous studies on the GBs of multinary semiconductors which are based on the unreconstructed prototype GB models, should be revisited.

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“…3(b), these defects inside the grains are not visible anymore, although the grains boundaries still appear non radiative however with a fainter contrast. Recent calculations [11] predict that DPB can give rise to deep lying levels in the CdTe gap. In a recent work [12], it is also anticipated that atoms such as chlorine could easily attach to the dangling bonds at the DPB's, thus reducing the density of states within the gap.…”

Section: Methodsmentioning

confidence: 99%

Compensation and defect passivation processes in polycrystalline CdTe: Cl layers

Consonni

Baier

Renet

et al. 2006

Phys. Status Solidi (c)

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An extensive optical spectroscopy investigation of Polycrystalline Cl doped CdTe layers brings new insights into the compensation and passivation processes typical of such structurally imperfect materials. 10K Photoluminescence shows that if some of the main Cl related compensation processes are similar in poly-and mono-crystalline materials, specific mechanisms are evidenced in polycrystalline layers involving complexes between chlorine atoms and extrinsic point defects in the vicinity of structural defects (e.g. extended defects). Using low temperature Cathodoluminescence imaging, it is also demonstrated that structural defects can be efficiently passivated by chlorine atoms, leading to improved electro-optical properties. Finally, using cross-section photoluminescence on thick layers, we correlate the evolution of the defect levels to that of the structural properties along the growth axis.

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Structure and effects of double-positioning twin boundaries in CdTe

Cited by 66 publications

References 21 publications

HREM studies of twins in Cd1−xZnxTe (x≈0.04) thin films grown by molecular beam epitaxy

HREM studies of twins in Cd1−xZnxTe (x≈0.04) thin films grown by molecular beam epitaxy

Self-passivation rule and structure of CdTe Σ3 (112) grain boundaries

Compensation and defect passivation processes in polycrystalline CdTe: Cl layers

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