A Computational Study of Ferromagnetic Exchange Interactions and Charge Transfer in Codoped Gallium Nitride

Majid, Abdul; Ahmad, Naeem; Awan, Tahir Iqbal; Javed, Mehreen

doi:10.1007/s10948-017-4230-2

Cited by 5 publications

(3 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The 50%‐Ge configuration categorized as column and battenberg permutations executes linear and non‐linear bandgap fittings, respectively, for being associated with higher and lower bandgap. The column permutations with slightly lower energies than battenberg possibly suggest the formation of column arrangement, with the nearest neighbouring dopants, 82 being energetically more favourable, 83 as reported for Cs 2 PbI 2 Cl 2 as well 84 …”

Section: Resultsmentioning

confidence: 63%

“…The Sn-Pb-based perovskites have offered relatively higher PCEs. But recently, good stability offered by Pb-Ge-based perovskites with highly tuneable electronic properties also verifies the suitability of Ge 32 as a Pb 82 replacement. Ge for being an earth-abundant, environmentally friendly, and less toxic element serves as another potential lead substituent.…”

Section: Introductionmentioning

confidence: 96%

See 1 more Smart Citation

Theoretical investigation of octahedral tilting and bandgap non‐linearity in monolayer Ruddlesden‐Popper A ₂ Pb _1‐x Ge _x I ₄ perovskites

Javed

Benkraouda

Amrane

2022

Intl J of Energy Research

Self Cite

View full text Add to dashboard Cite

Summary 2D Ruddlesden‐Popper (RP) perovskites (R‐NH3)2An−1BnX3n+1 with tailorable photovoltaic features of low toxicity, reduced dimensionality, and defect tolerance hold promise to overcome the main constraints of perovskite solar cells (PSCs). A systematic investigation of the structural and electronic properties of pure and mixed (R‐NH3)2Pb1−xGexI4 systems was performed with and without spin‐orbit coupling (SOC), by using density functional theory (DFT). The organic spacer cations (R‐NH3+)2 of methylammonium (MA‐CH3NH3+) and Phenylethyl ammonium (PEA‐C6H5[CH2]2NH3+) with x = 0.0, 0.25, 0.50, 0.75, 1.0, resulted in the compositionally modified 32‐permutations by systematically substituting the inorganic cations. Short‐range ordering has categorized all studied compositions of (R‐NH3)2Pb0.50Ge0.50I4 into column and battenberg schemes depending on the Ge defect site. The competing effects of octahedral tilting and lattice distortion with bandgap bowing and SOC, across Pb‐Ge compositional systems, provide a systematic strategy to tune bandgaps. By controlling the cations' composition, these mixed 2D‐perovskites outlined the strategy to achieve the desired bandgap and band positions. A rational design approach of low dimensional perovskites was adopted to tune the electronic properties through the spacer and inorganic cation engineering. Our findings expose the scope of monolayer‐based systems as an ideal choice of absorber for the bottom sub‐cell in all‐perovskites 2D‐3D tandem solar cell, harvesting light from visible (2.4 eV) up to infrared (1.2 eV) in the solar spectrum with features of defect tolerance, quantum and dielectric confinement, low bandgap, low effective masses, and high mobility.

show abstract

Section: Resultsmentioning

confidence: 63%

Section: Introductionmentioning

confidence: 96%

Theoretical investigation of octahedral tilting and bandgap non‐linearity in monolayer Ruddlesden‐Popper A ₂ Pb _1‐x Ge _x I ₄ perovskites

Javed

Benkraouda

Amrane

2022

Intl J of Energy Research

Self Cite

View full text Add to dashboard Cite

show abstract

“…These unique electronic effects are crucial to the role of RE SACs in heterogeneous catalysis. [86][87][88]…”

Section: Theoretical Advantages Of Re Sacsmentioning

confidence: 99%

Rare‐Earth Single‐Atom Catalysts: A New Frontier in Photo/Electrocatalysis

Wang

Zhu

et al. 2022

Small Methods

View full text Add to dashboard Cite

through three steps: 1) at the catalyst surface, the reactants diffuse toward the active sites; 2) the reactants are adsorbed at the active sites and transformed into products via consecutive elementary reaction steps; 3) the products diffuse from the surface via chemical desorption. [4][5][6] To facilitate this transformational process, the catalytically active surface should contain many highly catalytically active sites. [7][8][9][10] However, in conventional bulk catalysts, typically, only a few surface atoms provide catalytic activity, and most of the subsurface atoms cannot directly participate in the reactions, thus resulting in atomic waste. [11][12][13][14][15] Recently, more efficient catalysts have been prepared by changing the active sites from those of a bulk catalyst to isolated atoms; these systems are known as single-atom catalysts (SACs). Thus, the term SAC is given to materials whose catalytically active sites are single atoms. The first discussion of SACs can be traced back to 2011, Zhang et al. reported Pt atoms anchored on FeO x (Pt 1 /FeO x ) for CO oxidation. [16] Crucially, when the size of catalysts reaches the atomic scale, distinctive properties that affect their chemical activities, conversion efficiencies, and stabilities emerge. In particular, unlike bulk catalysts, SACs maximize the use of the catalytically active metal atoms (nearly 100% atom efficiency). [17][18][19][20] Further, compared with bulk catalysts, SACs have unique advantages: 1) an unsaturated coordination environment that affects the affinity of the catalyst for intermediate species; 2) distinctive quantum size effects that yield discrete energy levels and frontier molecular orbital (FMO) occupancies; 3) strong atom support interactions that facilitate surface charge redistribution; 4) appropriate polarity to restrain shuttle effects during catalytic processes; 5) breaking of the energy scaling relationship based on the Sabatier principle for enhanced catalytic activity; and 6) site-to-site interactions between single atoms that enhance the catalytic kinetics. [21][22][23][24][25][26][27][28] In recent years, the use of transition-metal-based SACs [29][30][31] and precious-metal-based SACs [32][33][34] has developed rapidly, especially in the field of energy catalysis. In particular, research has focused on Fe, [35][36][37] Co, [38,39] Ni, [40,41] Mn, [42] Pt, [43,44] Ir, [45][46][47] Pd. [48,49] Owing to the strong atom-support interactions, the coupling of the metal and ligand orbitals in the support can result in changes in the d-band center (ε d ) of the metal atoms, [50,51] and this spin-orbit coupling, which results in a range of electronic states, is key to the success of heterogeneous Single-atom catalysts (SACs) provide well-defined active sites with 100% atom utilization, and can be prepared using a wide range of support materials. Therefore, they are attracting global attention, especially in the fields of energy conversion and storage. To date, research has focused on transitionmetal and precious-metal-bas...

show abstract

Density Functional Theory Study on Magnetic character and Mn Crystal Field Split Levels in Mn-doped SnO Monolayer

Mubeen

Majid

2022

J Supercond Nov Magn

View full text Add to dashboard Cite

A Computational Study of Ferromagnetic Exchange Interactions and Charge Transfer in Codoped Gallium Nitride

Cited by 5 publications

References 39 publications

Theoretical investigation of octahedral tilting and bandgap non‐linearity in monolayer Ruddlesden‐Popper A ₂ Pb _1‐x Ge _x I ₄ perovskites

Theoretical investigation of octahedral tilting and bandgap non‐linearity in monolayer Ruddlesden‐Popper A ₂ Pb _1‐x Ge _x I ₄ perovskites

Rare‐Earth Single‐Atom Catalysts: A New Frontier in Photo/Electrocatalysis

Density Functional Theory Study on Magnetic character and Mn Crystal Field Split Levels in Mn-doped SnO Monolayer

Contact Info

Product

Resources

About

A Computational Study of Ferromagnetic Exchange Interactions and Charge Transfer in Codoped Gallium Nitride

Cited by 5 publications

References 39 publications

Theoretical investigation of octahedral tilting and bandgap non‐linearity in monolayer Ruddlesden‐Popper A 2 Pb 1‐x Ge x I 4 perovskites

Theoretical investigation of octahedral tilting and bandgap non‐linearity in monolayer Ruddlesden‐Popper A 2 Pb 1‐x Ge x I 4 perovskites

Rare‐Earth Single‐Atom Catalysts: A New Frontier in Photo/Electrocatalysis

Density Functional Theory Study on Magnetic character and Mn Crystal Field Split Levels in Mn-doped SnO Monolayer

Contact Info

Product

Resources

About

Theoretical investigation of octahedral tilting and bandgap non‐linearity in monolayer Ruddlesden‐Popper A ₂ Pb _1‐x Ge _x I ₄ perovskites

Theoretical investigation of octahedral tilting and bandgap non‐linearity in monolayer Ruddlesden‐Popper A ₂ Pb _1‐x Ge _x I ₄ perovskites