Investigations of optoelectronic properties of novel ZnO monolayers: A first-principles study

Haq, Bakhtiar Ul; AlFaify, S.; Alrebdi, Tahani A.; Ahmed, Rashid; Al‐Qaisi, Samah; Taib, Mohamad Fariz Mohamad; Naz, Gul; Zahra, Sarwat

doi:10.1016/j.mseb.2021.115043

Cited by 18 publications

(7 citation statements)

References 49 publications

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“…The obtained values proved to be in accordance with ε 2 ( ω ) and α ( ω ). 64 The reflected part of energy from the surface of the compound is known as reflectivity R ( ω ). Its frequency dependent value and static value R (0) have been expressed in Fig.…”

Section: Resultsmentioning

confidence: 99%

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Alburaih,

Nazir,

Noor

et al. 2024

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Alburaih,

Nazir,

Noor

et al. 2024

RSC Adv.

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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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“…Band gap determines the optical features and TB-mBJ potential is employed to conduct analyses on optical parameters [36]. The dielectric constant ε(ω) is a fundamental constant that exhibits the material's response to electromagnetic radiations, and thus it can establish the relationship between all optical properties [37][38][39]. The complex ε(ω) has two components, real and imaginary, given by ε(ω) = Re ε 1 (ω) + Im ε 2 (ω), which are used to elaborate polarization, dispersion, and absorption of electromagnetic radiations.…”

Section: Electronic and Optical Propertiesmentioning

confidence: 99%

Investigating the physical properties of Li₂AgGaX₆ (X = Cl, Br, I) double perovskites using ab initio calculations

Abbas,

Tanveer,

Noor

et al. 2024

Phys. Scr.

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The double perovskites have emerged as focal point of exploration and innovation in solar cells and renewable energy applications. In this paper, we elucidate the mechanical, optical, and transport properties of Li2AgGaX6 (X = Cl, Br, I) through the application of DFT-based simulations by employing the WIEN2K codes. The calculation of formation energy has been conducted to assess thermodynamic stability. The band structures of studied halides doped double perovskites have reported values of direct band gaps. These findings have implications for a variety of optoelectronic and transport applications due to the diverse characteristics. The peaks of the absorption band are shifted toward lower frequency spectrum and their width increases as we shift from Cl to I. Furthermore, thermoelectric attributes such as the Seebeck coefficient (S), power factor (σS2), and figure of merit (ZT) have been evaluated across the thermal spectrum range (200 – 600) K. Low value of thermal conductivity and substantial ZT at standard temperature (300 K) indicate their profound significance in thermoelectric developments.

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Investigations of optoelectronic properties of novel ZnO monolayers: A first-principles study

Cited by 18 publications

References 49 publications

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

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

Investigating the physical properties of Li₂AgGaX₆ (X = Cl, Br, I) double perovskites using ab initio calculations

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Investigations of optoelectronic properties of novel ZnO monolayers: A first-principles study

Cited by 18 publications

References 49 publications

Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations

Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations

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

Investigating the physical properties of Li2AgGaX6 (X = Cl, Br, I) double perovskites using ab initio calculations

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Product

Resources

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Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Investigating the physical properties of Li₂AgGaX₆ (X = Cl, Br, I) double perovskites using ab initio calculations