Ab initio study of the thermodynamic, electronic and optical properties of WC (Bh) phase ZnO under pressure

Kamboh, Muhammad Adnan; Wang, Hai; Hao, Lei; Su, Yanan; Chen, Ling; Wang, Qingbo

doi:10.1016/j.mseb.2020.115008

Cited by 6 publications

(2 citation statements)

References 59 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Some researchers, using first-principles computational techniques, have also found a direct transition route of the B4 phase to rock salt NaCl-type B1, cesium chloride CsCl-type B2, zinc blende B3, and lead oxide PbO-type ZnO under high pressure [24][25][26][27][28][29]. Additionally, the intermediary phases between these routes, such as the GeP phase [30], tungsten carbide WC (B h ) phase [31], NiAs (B81) phase [32], and BN(B k ) phase [33], are also observed theoretically under high pressure. Moreover, ZnO is also theoretically investigated for transitions and properties under low pressure [34], and the metastable β-BeO phase is achieved at a negative pressure of −10.2 GPA [35].…”

Section: Introductionmentioning

confidence: 99%

DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications

Adnan,

Wang,

Sohu

et al. 2023

Materials

Self Cite

View full text Add to dashboard Cite

Pressure-induced phases of ZnO have attracted considerable attention owing to their excellent electronic and optical properties. This study provides a vital insight into the electronic structure, optical characteristics, and structural properties of the AsTi (Bi) phase of ZnO under high pressure via the DFT-based first-principles approach. The phase transformation from BN(Bk) to the Bi phase of ZnO is estimated at 16.1 GPa using local density approximation, whereas the properties are explored precisely by the hybrid functional B3LYP. The electronic structure exploration confirms that the Bi phase is an insulator with a wider direct bandgap, which expands by increasing pressure. The dielectric function evidenced that the Bi phase behaves as a dielectric in the visible region and a metallic material at 18 eV. Optical features such as the refractive index and loss function revealed the transparent nature of the Bi phase in the UV range. Moreover, the considered Bi phase is found to possess a high absorption coefficient in the ultraviolet region. This research provides strong theoretical support for the development of Bi-phase ZnO-based optoelectronic and photovoltaic devices.

show abstract

Section: Introductionmentioning

confidence: 99%

DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications

Adnan,

Wang,

Sohu

et al. 2023

Materials

Self Cite

View full text Add to dashboard Cite

show abstract

“…Hence, Cr 3+ can simply dope with the ZnO crystal lattice or replace the site of Zn 2+ in ZnO [36]. The purpose of this study is to examine the impact of Cr doping in structural and thermal characteristics of ZnO NPs [37][38][39]. There are various methods for the development of ZnO and Cr doped ZnO like sol-gel method, chemical coprecipitation, microemulsion, thermal decomposition, spray pyrolysis, electrochemical deposition, and hydrothermal, solid-state reaction techniques have been utilized mostly [40][41][42].…”

Section: Introductionmentioning

confidence: 99%

Structural and thermal properties of pure and chromium doped zinc oxide nanoparticles

et al. 2021

View full text Add to dashboard Cite

Pure ZnO and Cr-doped ZnO nanoparticles have been synthesized via a facile chemical co-precipitation route and their structural, thermal characteristics were discussed systematically. In the experimental producer, the doping concentration has varied the range, 0.05–0.1 M, while calcined at 600 °C. The influence of Cr-doping on the physical characteristics of ZnO nanoparticles was investigated and addressed. As-prepared samples were analyzed via XRD, FTIR, TGA/DTA, BET, and ICP-MS. XRD analysis shows that ZnO and Cr doped ZnO nanoparticles with average particle sizes between 23 and 39 nm were successfully developed with hexagonal wurtzite structure. The FTIR spectroscopy analysis confirms the existence of chromium in the doped ZnO nanoparticles and the formation of ZnO. The TGA/DTA analysis shows that Cr–ZnO nanoparticles are more thermally stable than ZnO nanoparticles. Moreover, the dopant concentration has been analyzed via ICP-MS and showed a good agreement with the expected chromium concentration. The BET surface area measurement shows that 176.25 m2/g and 287.17 m2/g for un-doped ZnO, and 0.1 M Cr-doped ZnO nanoparticles, respectively. Hence, doping of Cr enhances the surface area and thermal stability. Thus, Cr–ZnO nanoparticles show good thermal stability, and high surface area, which is an excellent characteristices of nanomaterials. Graphic abstract

show abstract

Development of the new interatomic potentials for the wurtzite phase of ZnO

et al. 2022

View full text Add to dashboard Cite

Ab initio study of the thermodynamic, electronic and optical properties of WC (Bh) phase ZnO under pressure

Cited by 6 publications

References 59 publications

DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications

DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications

Structural and thermal properties of pure and chromium doped zinc oxide nanoparticles

Development of the new interatomic potentials for the wurtzite phase of ZnO

Contact Info

Product

Resources

About