Polytypism in ZnS, ZnSe, and ZnTe: First-principles study

Boutaiba, F.; Belabbes, Abderrezak; Ferhat, M.; Bechstedt, F.

doi:10.1103/physrevb.89.245308

Cited by 46 publications

(34 citation statements)

References 87 publications

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“…23,24 Usually, ZnS has two common structures: hexagonal wurtzite and cubic zinc-blende. However, the two phases easily coexist in the same ZnS sample, 25,26 which results in the difficulty in differentiating the difference of photocatalytic performance between wurtzite and zinc-blende ZnS. For example, some report indicated wurtzite phase with better photocatalytic H 2 -production activity than zinc-blende phase.…”

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confidence: 90%

“…Also, each atom has four nearest-neighbor bonds. 26,30,31 Despite these similarities, the stacking subsequences of Zn-S bilayers are different, ABAB along (0001) direction for wurtzite and ABCABC stacking along (111) direction for zincblende. The different stacking sequences cause that the internal freedom exists in wurtzite along [0001] direction but not in zinc-blende.…”

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confidence: 94%

“…The calculated effective mass is almost in line with some reported results. 26,30 Obviously, the effective mass of photogenerated electrons is much smaller than that of photogenerated holes calculated by the PBE of GGA and PBE0 functions (see Table II). The large effective mass difference between photogenerated electrons and holes results in the difference in mobility, which is beneficial for reducing the recombination of photogenerated electrons and holes.…”

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confidence: 99%

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Effect of effective mass and spontaneous polarization on photocatalytic activity of wurtzite and zinc-blende ZnS

2015

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Semiconductor zinc sulphide (ZnS) has two common phases: hexagonal wurtzite and cubic zinc-blende structures. The crystal structures, energy band structures, density of states (DOS), bond populations, and optical properties of wurtzite and zinc-blende ZnS were investigated by the density functional theory of first-principles. The similar band gaps and DOS of wurtzite and zinc-blende ZnS were found and implied the similarities in crystal structures. However, the distortion of ZnS4 tetrahedron in wurtzite ZnS resulted in the production of spontaneous polarization and internal electric field, which was beneficial for the transfer and separation of photogenerated electrons and holes.

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confidence: 94%

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confidence: 99%

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Effect of effective mass and spontaneous polarization on photocatalytic activity of wurtzite and zinc-blende ZnS

2015

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“…Using first-principles calculations we find that contrary to this view 1,6,8,11,12,18 the three-dimensional (3D) structure of this important family of compounds represents instead a family of energetically closely spaced modifications differing by the layer sequences and orientations. Such polytypes are "natural superlattices", familiar from other areas in condensed matter such as SiC 20,21 , ZnX (X = S, Se, Te) [22][23][24] , and ATiO 3 (A = Sr and Ba) perovskites 25,26 . Polytypes hold a special place as structural phases in that they have very similar (within meV) total…”

Section: Introductionmentioning

confidence: 99%

Polytypism inLaOBiS2-type compounds based on different three-dimensional stacking sequences of two-dimensionalBiS2layers

2016

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LaOBiS 2 -type materials have drawn much attention recently because of various interesting physical properties, such as low-temperature superconductivity, hidden spin polarization, and electrically tunable Dirac cones. However, it was generally assumed that each LaOBiS 2 -type compound has a unique and specific crystallographic structure (with a space group P4/nmm) separated from other phases. Using first-principles total energy and stability calculations we confirm that the previous assignment of the centrosymetric P4/nmm structure to LaOBiS 2 is incorrect as a phonon instability renders this structure impossible. Furthermore, we find that the unstable structure is replaced by a family of energetically closely spaced modifications (polytypes) differing by the layer sequences and orientations. We find that the local Bi-S distortion leads to three polytypes of LaOBiS 2 with different stacking patterns of the distorted BiS 2 layers. The energy difference between the polytypes of LaOBiS2 is merely ~1 meV/u.c., indicating the possible coexistence of all polytypes in the real sample and that the particular distribution of polytypes may be growth-induced. The in-plane distortion can be suppressed by pressure, leading to a phase transition from polytypes to the high-symmetry P4/nmm structure with a pressure larger than 2.5 GPa. In addition, different choices of the intermediate atoms (replacing La) or active atoms (BiS 2 ) could also manifest different ground state structures. One can thus tune the distortion and the ground state by pressure or substituting covalence atoms in LaOBiS 2 -family.2

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“…This in turn leads to either compressive or tensile stress, value of which depends on percentage of hexagonality and internal cell parameter. [13,38,[49][50][51][52][53][54] Theoretically, also, these are found to be minimum energy configuration/s due to changed next near neighbor interactions, and, therefore, the strain generated is expected to be proportional to content of the other polytype. [13] We attribute the generation of strain due to polytypism in MNWs to be the same, and hence they can be used to calculate ratio of content ZB to WZ phase once calibrated to do so.…”

Section: Effect Of Polytypism On Raman Spectramentioning

confidence: 99%

Spatially resolved Raman spectroscopy study of uniform and tapered InAs micro‐nano wires: correlation of strain and polytypism

Gupta

Ingale

Pal

et al. 2017

J Raman Spectroscopy

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The asymmetric peak ~212–218 cm−1 occurring in InAs micro‐nanowires (MNWs: diameter: 2 μm – 400 nm) is investigated using spatially resolved Raman spectroscopy of uniform, bent and long tapered MNWs grown on a Si (001) substrate. It is attributed to superposition of E2h phonon (wurtzite: WZ) and TO phonon (zinc blende: ZB) of InAs. Polarized and wavelength‐dependent spatially resolved Raman spectroscopy establishes the presence of WZ and ZB phases in these MNWs. However, formation of WZ phase for larger diameter InAs MNWs is not commensurate with existing growth mapping studies. Further, study of these MNWs suggests that the fraction of WZ to ZB content in a MNW depends not only on the diameter but also seems to be governed by local growth seeding/conditions. This in turn leads to either tapered or uniform MNW growth under the same (external) growth conditions. The variation of these wavenumbers that of bulk value is correlated to the residual stress present in ZB and WZ phases due to the presence of the other (WZ/ZB) phase. Consistently, temperature‐dependent Raman data show that there is a measurable contribution of stress to dω/dT, a positive for ZB and negative for WZ phonons, due to differences in their thermal expansions. Further, effective thermal expansion coefficient of WZ InAs in the presence of ZB phase is calculated to vary in the range 10–19 × 10−6/K from base to tip of a MNW at ~80 K, which is not possible to determine otherwise. Copyright © 2017 John Wiley & Sons, Ltd.

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Polytypism in ZnS, ZnSe, and ZnTe: First-principles study

Cited by 46 publications

References 87 publications

Effect of effective mass and spontaneous polarization on photocatalytic activity of wurtzite and zinc-blende ZnS

Effect of effective mass and spontaneous polarization on photocatalytic activity of wurtzite and zinc-blende ZnS

Polytypism inLaOBiS2-type compounds based on different three-dimensional stacking sequences of two-dimensionalBiS2layers

Spatially resolved Raman spectroscopy study of uniform and tapered InAs micro‐nano wires: correlation of strain and polytypism

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