Enhancing the stability of perovskites by constructing heterojunctions of graphene/MASnI3

2020 ◽  
Vol 22 (6) ◽  
pp. 3724-3733 ◽  
Author(s):  
Zhihua Hu ◽  
Yanli Zeng ◽  
Xiaoyan Li ◽  
Lingpeng Meng
Keyword(s):  
Electronic Structure ◽  
Graphene Sheet ◽  
First Principles ◽  
Effective Strategy ◽  
First Principles Calculations ◽  
Perovskite Materials ◽  
The Stability

First-principles calculations show that coating a graphene sheet on the MASnI3 surface has no obvious influence on the electronic structure of the surface, but it is an effective strategy of enhancing the stability of the perovskite materials.

The stability, electronic structure, elastic and metallic properties of manganese nitrides

RSC Advances ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1620-1627 ◽  
Author(s):  
Ran Yu ◽  
Xiaoyu Chong ◽  
Yehua Jiang ◽  
Rong Zhou ◽  
Wen Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
The Stability

The phase stability, electronic structure, and elastic and metallic properties of manganese nitrides (Mn4N, Mn2N0.86, Mn3N2, and MnN) were extensively studied by first principles calculations.

The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations

2018 ◽  
Vol 20 (28) ◽  
pp. 19188-19194 ◽  
Author(s):  
Weiwei Gao ◽  
Linda Hung ◽  
Serdar Ogut ◽  
James R. Chelikowsky
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Boron Nitride ◽  
Optical Absorption ◽  
Computational Methods ◽  
First Principles ◽  
State Of The Art ◽  
First Principles Calculations ◽  
The Stability

The stability, electronic structure, and optical properties of six boron-nitride diamondoids are systematically studied with state-of-the-art computational methods and compared with diamondoids.

Effect of interstitial atoms on the stability and electronic structure of Re3Zn alloy: First-principles calculations

2012 ◽  
Vol 24 ◽  
pp. 95-98 ◽  
Author(s):  
Huiyang Gou ◽  
Jihui Li ◽  
Hui Li ◽  
Huijun Zhang ◽  
Zhiping Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Interstitial Atoms ◽  
The Stability

Stability, electronic structure, mechanical properties and lattice thermal conductivity of FeS and FeS2 polymorphs

2021 ◽  
pp. 2150225
Author(s):  
Feipeng An ◽  
Qianli Liu ◽  
Hao Zhang ◽  
Jinwei Fan ◽  
Yalai Zhang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Ductile Material ◽  
First Principles Calculations ◽  
Conductivity Anisotropy ◽  
The Stability ◽  
Binary Compounds ◽  
Semiconductor Character

First-principles calculations were used to investigate the stability, electronic structure, elastic and lattice thermal conductivity of FeS and FeS2 polymorphs ([Formula: see text]-FeS, [Formula: see text]-FeS, [Formula: see text]-FeS, [Formula: see text]-FeS2, [Formula: see text]-FeS2). The calculated lattice parameters were in agreement with experimental results. The results showed that these Fe-S binary compounds are thermodynamically and mechanically stable. The elastic anisotropies of Fe-S binary compounds were exhibited by 3D modulus ball and 2D projections. Among all the five compounds, [Formula: see text]-FeS2 compound has the largest bulk modulus and [Formula: see text]-FeS2 has the largest Young’s modulus and hardness. Furthermore, [Formula: see text]-FeS, [Formula: see text]-FeS and [Formula: see text]-FeS compounds can be regarded as ductile material according to [Formula: see text] and Poisson’s ratio. The FeS compounds show metallic character and FeS2 compounds show semiconductor character through analyzing their bandgap and density of states (DOS). The [Formula: see text]-FeS2 has the largest thermal conductivity according to the Clarke model, and the [Formula: see text]-FeS shows the strongest thermal conductivity anisotropy among the five compounds.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

scholarly journals Anion ordering and vacancy defects in niobium perovskite oxynitrides

2021 ◽  
Vol 2 (7) ◽  
pp. 2398-2407
Author(s):  
Joshua J. Brown ◽  
Youxiang Shao ◽  
Zhuofeng Ke ◽  
Alister J. Page
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Vacancy Defects ◽  
The Stability

First-principles calculations predict the stability and mobility of vacancy defects in niobium perovskite oxynitrides, aiding defect engineering for enhanced photocatalysis.

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