Investigations of novel polymorphs of ZnO for optoelectronic applications

Shabbir, Saira; Shaari, A.; Haq, Bakhtiar Ul; Ahmed, Rashid; Ahmed, Maqsood

doi:10.1016/j.ijleo.2020.164285

Cited by 36 publications

(12 citation statements)

References 43 publications

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“…Zinc oxide (ZnO) has emerged as one of the most useful compounds in recent years due to its intrinsic properties and ease of modification to adopt different properties with the addition of other chemical species. By itself, it is a wide band gap semiconductor suitable for application in electronics and optoelectronics. , Also, it possesses physical and chemical properties that promote it as a key component in applications such as catalysis, hydrogen storage, and biomedical applications, among others. , ZnO can be modified by incorporating magnetic and nonmagnetic dopants, which opens up its range of applications to the spintronics field …”

Section: Introductionmentioning

confidence: 99%

“…By itself, it is a wide band gap semiconductor suitable for application in electronics 1 and optoelectronics. 2,3 Also, it possesses physical and chemical properties that promote it as a key component in applications such as catalysis, 4 hydrogen storage, 5 and biomedical applications, 6 among others. 7,8 ZnO can be modified by incorporating magnetic and nonmagnetic dopants, which opens up its range of applications to the spintronics field.…”

Section: ■ Introductionmentioning

confidence: 99%

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Understanding the Role of Oxygen Vacancies in the Stability of ZnO(0001)-(1 × 3) Surface Reconstructions

et al. 2021

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The atomic-scale explanation of ZnO surface reconstructions is relevant to strengthen its use in technological applications and to guide experimental efforts in improving the growth techniques. Several surface reconstructions have been observed for both ZnO polar surfaces, the so-called ( 0001) and (0001̅ ), which correspond to the Zn and O terminations. The experimental evidence for the (0001) surface reconstructions brings an insight into the stabilization mechanisms vital for surface processes. This work explores the stability between the previously reported reconstructions (2 × 2), (4 × 4) pit, and (4 × 4) pit + Zn, against the (1 × 3) reconstruction found experimentally by Torbrugge et al. [J. Phys. Chem. C 2009, 113, 4909−4914]. It is found that the original Zn-vacancy model is not favorable in any range of oxygen chemical potential. We report two stable reconstructions for the oxygen-poor limit associated with O vacancies. Models with one and two oxygen vacancies arise as candidates to explain the (1 × 3) reconstruction. We present theoretical Tersoff−Hamann scanning tunneling microscopy images for both reconstructions and compare them with the experimental atomic force microscopy images. The striped pattern composed of single and double Zn rows, obtained from the two oxygen vacancy model, is consistent with the experimental measurements. Density of states of the stable models depicts metallic character, where the typical sp 3 bulk hybridization is preserved in the upper layers. Charge density plots confirm the formation of Zn atomic wires in the [1000] direction.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Understanding the Role of Oxygen Vacancies in the Stability of ZnO(0001)-(1 × 3) Surface Reconstructions

et al. 2021

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“…However, this shortcoming of DFT is satisfactorily overcome with the development of advanced exchange‐correlation functionals/potentials. The TB‐mBJ exchanged potential employed in the WIEN2k code has been established as one of the most accurate exchange potentials that reproduce the bandgap of semiconductors and insulators comparable to the experimental measurements 40,47,51‐53,68‐74 . We therefore additionally used the TB‐mBJ exchange potential coupled with PBE‐GGA for the bandgap calculations.…”

Section: Resultsmentioning

confidence: 99%

“…This indicates the possibility of realizing new polymorphs of GaN, as several of its stable phases such as wz , rock salt, and zinc blende have already been reported 3‐7 . The development of novel polymorphs of GaN is likely to add new dimensions to its physical properties as structural modifications strongly govern the behavior of solid materials 37‐47 …”

Section: Introductionmentioning

confidence: 95%

Structural, electronic, and optical properties of the pressure‐driven novel polymorphs of gallium nitride : first‐principles investigations

Haq

AlFaify

Ahmed

et al. 2021

Intl J of Energy Research

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Summary Exploring new polymorphs of groups III to V compounds of evolved physical properties has recently received substantial interest from researchers. Accordingly, we explored new pressure‐driven polymorphs of gallium nitride (GaN) and investigated their physical properties using density functional theory (DFT)‐based full‐potential (FP) linearized‐augmented‐plus‐local‐orbital (L[APW + lo]) approach. Our analysis shows the transition of ground‐state wurtzite (wz) structure to beryllium oxide (β‐BeO)‐type structure at a tensile stress of ~−6.82 GPa and to silicon carbide (SiC)‐type structure by applying moderate compressive stress of magnitude 0.27 GPa. Similarly, the transition of wz‐GaN to nickle arsenide (NiAs) and titanium arsenide (TiAs)‐type structures has been realized at 43.78 and 45.72 GPa, respectively. These new polymorphs of GaN exhibited comparable cohesive energies with wz‐structure and the phonon dispersions free of imaginary frequencies, which indicate them as stable as the ground‐state wz‐phase. Investigations of the electronic structures show the wz‐, β‐BeO‐, and SiC‐phases of GaN as semiconductors of direct bandgap of energy 3.10, 3.15, and 2.97 eV, whereas the NiAs‐ and TiAs‐ phases of GaN exhibited indirect bandgap of energy 2.59 and 2.82 eV. All the GaN polymorphs demonstrated transparent behavior for the incident light photon of energy less than 13 eV. They exhibited optical absorption as high as 3.02 × 106 cm−1, 2.23 × 106 cm−1, 2.62 × 106 cm−1, 2.67 × 106 cm−1, and 2.67 × 106 cm−1 in the case of wz‐, β‐BeO‐, NiAs‐, SiC‐, and TiAs‐structured GaN, respectively. These interesting features of the novel polymorphs of GaN indicate them promising for electronic and optoelectronic applications.

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“…Although the studies focused on the InP nanostructures indicate that developing InP in low-dimensional structures effectively alters its physical properties, another effective route to alter the physical properties is polymorphism i.e., structural modifications effectively tune the behavior of solid materials [25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44]. It has opened new ways of developing new polymorphs of II-VI and III-V semiconductors for electronic and optoelectronic applications [25][26][27][28][29][30][31][32]. InP crystalize in zb-polymorph at ambient conditions [3,7,45,46], however, the wz-polymorph of InP has also been reported in various studies [47,48].…”

Section: Introductionmentioning

confidence: 99%

Investigations of the physical behavior of novel polymorphs of indium phosphide from a first-principles perspective

et al. 2021

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Polymorphism has been recognized as a useful tool to govern the behavior of solid materials for different technological applications. In this work, we present new polymorphs of Zinc-Blende (zb) Indium phosphide (InP) in Beryllium Oxide (β-BeO)-, Wurtzite (wz)-, and Silicon Carbide (SiC)-phases and explore their physical behavior from the first-principles perspective. These new polymorphs of InP exhibit hexagonal symmetry where the In 3+ and P 3− atoms exhibit tetrahedral coordination similar to zb-phase. The lack of imaginary frequencies in the phonon dispersions calculated for the novel InP polymorphs indicates their adequate dynamical stability. Moreover, the new polymorphs exhibited the cohesive energy comparable to that of the zb-phase of InP which indicated them thermodynamically as stable as the zb-phase of InP. The zb-polymorph, wz-polymorph, β-BeO-polymorph, and SiCpolymorph of InP exhibited direct bandgaps of magnitude 1.33, 1.32, 1.47, and 1.31 eV, respectively. The optical absorption by these novel polymorphs approaches to ~10 6 cm −1 in the visible (VI) part of the electromagnetic spectrum that are further evolved to 1.50 × 10 6 cm −1 , 1.61 × 10 6 cm −1 , 1.62 × 10 6 cm −1 , and 1.71 × 10 6 cm −1 for zb-polymorph, wzpolymorph, β-BeO-polymorph, and SiC-polymorph of InP respectively in the ultraviolet (UV) range. Such high absorption of light points to their potential photovoltaic applications. They also exhibit transparent nature for infrared (IR), VI, and a wide range of UV light that may find interesting applications in optoelectronics. The phase transition of InP at moderate pressure indicates that novel stable polymorphs of InP with interesting features can be accordingly developed for any desired technological application.

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Investigations of novel polymorphs of ZnO for optoelectronic applications

Cited by 36 publications

References 43 publications

Understanding the Role of Oxygen Vacancies in the Stability of ZnO(0001)-(1 × 3) Surface Reconstructions

Understanding the Role of Oxygen Vacancies in the Stability of ZnO(0001)-(1 × 3) Surface Reconstructions

Structural, electronic, and optical properties of the pressure‐driven novel polymorphs of gallium nitride : first‐principles investigations

Investigations of the physical behavior of novel polymorphs of indium phosphide from a first-principles perspective

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