Electronic properties of SrFeO 2 doped by Ca and Ba: A first-principles study

Jiang, Miao; Deng, Naihang; Qiu, Yong‐Qing

doi:10.1016/j.comptc.2016.09.025

Cited by 8 publications

(2 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Perovskite-based solar cells (PSCs) have attracted enormous interests as promising photovoltaic devices for renewable solar energy utilization. The power conversion efficiency (PCE) of organic–inorganic lead halide perovskite CH 3 NH 3 PbI 3 as the visible light sensitizers of dye-sensitized solar cells has soared from 3.8% to a striking value of 23.7% within a few years. − Theoretical and experimental studies have shown their superior semiconducting properties of lead halide perovskites MAPbI 3 , such as broad optical absorption, excellent carrier mobility, and electron diffusion length. − However, their practical implementation still faces obstacles such as the toxicity of plumbum and poor long-term stability mainly due to the volatile organic cations, methylammonium and formamidinium against photo, thermal, and moisture stresses. − Therefore, to refrain the decomposition, many researchers replaced organic cations with inorganic cesium cation and developed new all-inorganic Cs-based halide perovskites CsBX 3 , using oxygen evolution in water (B-sites express divalent metal ions, such as Pb 2+ , Ba 2+ , Sn 2+ , and Ge 2+ , and X stands for halide ion: I – , Br – , Cl – ). − They pointed out that the interaction between A-site cation and [BX 6 ] 4– framework was enhanced by the substitution of Cs + . In turn, the degradation process were retarded. − …”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Stability, and Optical Properties of CsPb_1–xSn_xIBr₂ Perovskites: A First-Principles Investigation

Zhu

Zhao

et al. 2019

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

Recently, exploration of stabler and lead-free perovskite absorbers with better cost-effective processability and prominent lightharvesting capacity has attracted extensive attentions. Inorganic Cs-based halide perovskites are outstanding in enormous functional materials for their improved long-term stability. In this study, we performed a first-principles investigation based on density functional theory to explore the structural, electronic, stability, and optical properties of both cubic (α) and orthorhombic (γ) phases CsPb 1−x Sn x IBr 2 (x = 0, 0. 25, 0.5, and 0.75). According to our calculations, the energy conversion properties tend to be controlled by the new hybrid states of Sn 2+ and Pb 2+ with doping of Sn atoms. The calculated formation energies, phase stability diagram analysis, electron localization function, and charge density distribution of these mixed pervoskites demonstrate that they are the most stable among all of the doped CsPb 1−x Sn x IBr 2 perovskite series. Notablely, α-CsPb 0.25 Sn 0.75 IBr 2 and γ-CsPb 0.75 Sn 0.25 IBr 2 show the strongest absorption within the visible light range, maximum amount of photons absorbent, remarkably stability, and suitable band gaps. Our study provides theoretical insight into the rationale design of highly efficient and stable inorganic halide perovskite photovoltaic devices and sheds a new light on designing and synthesizing the next generation of photovoltaic materials.

show abstract

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Stability, and Optical Properties of CsPb_1–xSn_xIBr₂ Perovskites: A First-Principles Investigation

Zhu

Zhao

et al. 2019

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

show abstract

“…Perovskites have a large family of compounds for the formula of ABX 3 (A = rare-earth, alkali or alkaline earth metal, B = transition metal). [1][2][3] In the last few years, organicinorganic hybrid perovskites ABX 3 (A = organic methylamine or formamidinium cation; B = Pb 2+ or Sn 2+ ; X = I − , Br − or Cl − ) formula as solar optical absorber materials were firstly reported by Miyasaka et al [4,5] Methylammmonium lead iodide perovskite (CH 3 NH 3 PbI 3 ), each Pb atom coordinates with six I atoms to form the PbI 6 group. [6] Up to date, the three-dimensional (3D) perovskites structures consist of PbI 6 octahedra play an important role as the superior optical absorbing materials.…”

Section: Introductionmentioning

confidence: 99%

The structural, electronic, and optical properties of organic–inorganic mixed halide perovskites CH ₃ NH ₃ Pb(I _{1−
y} X _y ) ₃ (

Jiang¹,

Deng²,

Wang³

et al. 2018

Chinese Phys. B

Self Cite

View full text Add to dashboard Cite

Methylammmonium lead iodide perovskites (CH 3 NH 3 PbI 3 ) have received wide attention due to their superior optoelectronic properties. We performed first-principles calculations to investigate the structural, electronic, and optical properties of mixed halide perovskites CH 3 NH 3 Pb(I 1−y X y ) 3 (X = Cl, Br; y = 0, 0.33, 0.67). Our results reveal the reduction of the lattice constants and dielectric constants and enhancement of band gaps with increasing doping concentration of Cl − /Br − at I − . Electronic structure calculations indicate that the valance band maximum (VBM) is mainly governed by the halide p orbitals and Pb 6s orbitals, Pb 6p orbitals contribute the conduction band minimum (CBM) and doping does not change the direct semiconductor material. The organic cation [CH 3 NH 3 ] + does not take part in the formation of the band and only one electron donates to the considered materials. The increasing trends of the band gap with Cl content from y = 0 (0.793 eV) to y = 0.33 (0.953 eV ) then to y = 0.67 (1.126 eV). The optical absorption of the considered structures in the visible spectrum range is decreased but after doping the stability of the material is improving.

show abstract

First‐Principles Calculations on the Group‐IIIA Elements X‐Doped (X = Ga, In, Tl) VO₂

Ren

Cai

Wang

et al. 2018

Physica Status Solidi (b)

View full text Add to dashboard Cite

The optimized geometrical parameters, energy band structures, density of states, thermodynamic properties of the group-IIIA elements X-doped (X ¼ Ga, In, Tl) VO 2 have been studied using first-principles calculations. The effect of the impurities on the phase transition temperature (T c ) is also investigated. The substitutional site of V atom and the octahedral interstitial site are considered as the doping positions. Our calculated results show that the hybridization between electronic orbitals of different atoms causes a decrease of E g2 value by shifting the valence band toward the higher energy and the conduction band toward the lower energy when X is doped at the substitutional site of V atom (i.e., X@V). For the interstitial doped system (i.e., X@i), the Fermi level enters the conduction band to show the metallic property. The T c of X-doped (X ¼ Ga, In, Tl) VO 2 is reduced compared to that of pure VO 2 . Indium@V could be a promising element to reduce T c of VO 2 as a smart window material.

show abstract

Electronic properties of SrFeO 2 doped by Ca and Ba: A first-principles study

Cited by 8 publications

References 42 publications

Structural, Electronic, Stability, and Optical Properties of CsPb_1–xSn_xIBr₂ Perovskites: A First-Principles Investigation

Structural, Electronic, Stability, and Optical Properties of CsPb_1–xSn_xIBr₂ Perovskites: A First-Principles Investigation

The structural, electronic, and optical properties of organic–inorganic mixed halide perovskites CH ₃ NH ₃ Pb(I _{1−
y} X _y ) ₃ (

First‐Principles Calculations on the Group‐IIIA Elements X‐Doped (X = Ga, In, Tl) VO₂

Contact Info

Product

Resources

About

Electronic properties of SrFeO 2 doped by Ca and Ba: A first-principles study

Cited by 8 publications

References 42 publications

Structural, Electronic, Stability, and Optical Properties of CsPb1–xSnxIBr2 Perovskites: A First-Principles Investigation

Structural, Electronic, Stability, and Optical Properties of CsPb1–xSnxIBr2 Perovskites: A First-Principles Investigation

The structural, electronic, and optical properties of organic–inorganic mixed halide perovskites CH 3 NH 3 Pb(I 1− y X y ) 3 (

First‐Principles Calculations on the Group‐IIIA Elements X‐Doped (X = Ga, In, Tl) VO2

Contact Info

Product

Resources

About

Structural, Electronic, Stability, and Optical Properties of CsPb_1–xSn_xIBr₂ Perovskites: A First-Principles Investigation

Structural, Electronic, Stability, and Optical Properties of CsPb_1–xSn_xIBr₂ Perovskites: A First-Principles Investigation

The structural, electronic, and optical properties of organic–inorganic mixed halide perovskites CH ₃ NH ₃ Pb(I _{1−
y} X _y ) ₃ (

First‐Principles Calculations on the Group‐IIIA Elements X‐Doped (X = Ga, In, Tl) VO₂