First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-S  (x=0, 0.25, 0.50, 0.75 &amp;1) alloys

Shabbir, Saira; Shaari, A.; Haq, Bakhtiar Ul; Abdiche, A.; AlFaify, S.; Ahmed, Maqsood; Laref, A.

doi:10.1016/j.mssp.2020.105326

Cited by 29 publications

(7 citation statements)

References 67 publications

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“…Over the past few decades, semiconductor materials have attracted substantial attention due to their remarkable physical properties, making them adaptable to many modern technological applications. − Of this large family, group III nitrides, particularly AlN, are characterized by a high melting point, high thermal conductivity, good dielectric strength, high degree of hardness, and direct wide band gap. These characteristics make AlN a suitable material for microelectronic substrate applications, short-wavelength light-emitting diodes, laser diodes, and optical detectors, as well as for high-temperature, high-power, and high-frequency devices. − Consequently, extensive research has been conducted to characterize, as precisely as possible, the essential optical and electronic properties of AlN, which are of primary importance, as well as its mechanical and structural response. − In contrast to the zincblende (ZB), wurtzite (WZ), and rock salt (RS) phases, no comprehensive experimental or theoretical investigation has been conducted on the polytypism of AlN.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

Alsardia

Khadka

Haq

et al. 2022

Crystal Growth & Design

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We present the results of a first-principles study on the structural stability and electronic and optical properties of new aluminum nitride (AlN) polytypes. The study includes the experimentally or theoretically known phases of AlN wurtzite (WZ), zincblende (ZB), and rock salt (RS) structures, which complement the pressure-dependent phase diagram of this industrially important compound. In addition to the structures of AlN considered in previous studies, we evaluated the dynamic stability of various novel phases: viz., SiC(4H), ZnS(15R), BeO, 5-5, TiAs, NiAs, MoC, Li 2 O 2 , and NiS. These were predicted recently in a high-pressure data-mining study of more than 140000 variations of the AlN structure, which claimed that they were either stable or nearly stable, on the basis of first-principles calculations. On the basis of the new AlN polytypes, the physical properties of all considered phases were compared, and the common trends and differences were determined. According to the phonon band structure calculations, nine phases of these new polytypes are free from imaginary frequencies. This indicates an adequate dynamic stability and the experimental accessibility of the polytypes. Additionally, the calculated cohesive energies of the dynamically stable phases are comparable to those of WZ-AlN and those specified in the available literature. Furthermore, the observed electronic structures and optical properties indicate that the polytypism of AlN can be a practical tool for refining its physical and chemical properties. The new phases show significant potential for use in future electronic and optoelectronic applications of AlN.

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Section: Introductionmentioning

confidence: 99%

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

Alsardia

Khadka

Haq

et al. 2022

Crystal Growth & Design

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“…Concerning the electronic properties, nitrides are one of the most explored semiconducting and ceramic materials together with sulfides, phosphides, and oxides, 2,12,70,[118][119][120][121][122][123][124] whereas recent studies use a combination of such materials. 37,39,[125][126][127][128][129][130] The present study focus on the boron-rich aluminum nitride semiconductors. The results obtained with the hybrid (B3LYP) functional concur the best with previous experimental and theoretical results in the AlN-BN system.…”

Section: Discussionmentioning

confidence: 99%

Novel boron‐rich aluminum nitride advanced ceramic materials

Zagorac

Fonović

et al. 2022

Int J Applied Ceramic Tech

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Aluminum nitride (AlN) and boron nitride (BN) are well‐known ceramic materials with numerous valuable properties, whereas recently there is a growing field of research on the AlN/BN advanced ceramic materials. Here, we present a study on boron‐rich AlN, structural and electronic properties, and structure–property relationship. Several AlxB1−xN solid solutions (x = 1, .875, .75, and .625) have been investigated, and structure optimization has been performed for four different structure types: h‐BN, wurtzite, sphalerite, and rock salt. First‐principles calculations were performed using hybrid B3LYP functional. New modifications and compounds have been predicted as a function of boron concentration in AlN, and especially, interesting phase transitions were found at extreme pressure conditions. Electronic properties and band structures were computed, and the possibility for bandgap tuning has been discovered. The present study, and especially the structure–property relationship, gives new possibilities for bandgap engineering in boron‐rich AlN electroceramic materials.

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“…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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First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-S (x=0, 0.25, 0.50, 0.75 &1) alloys

Cited by 29 publications

References 67 publications

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

Novel boron‐rich aluminum nitride advanced ceramic materials

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

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