scholarly journals Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques

2016 ◽  
Vol 93 (11) ◽  
Author(s):  
Joohwi Lee ◽  
Atsuto Seko ◽  
Kazuki Shitara ◽  
Keita Nakayama ◽  
Isao Tanaka
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
Prediction Model ◽  
Band Gap ◽  
Density Functional ◽  
Inorganic Compounds ◽  
Density Functional Theory Calculations ◽  
Machine Learning Techniques ◽  
Functional Theory ◽  
Learning Techniques

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Woosun Jang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Water Splitting ◽  
Anode Material ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Good Alternative ◽  
Functional Theory ◽  
Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

scholarly journals A High-Throughput Study of the Electronic Structure and Physical Properties of Short-Period (GaAs)m(AlAs)n (m, n ≤ 10) Superlattices Based on Density Functional Theory Calculations

Nanomaterials ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 709 ◽  
Author(s):  
Qing-Lu Liu ◽  
Zong-Yan Zhao ◽  
Jian-Hong Yi ◽  
Zi-Yang Zhang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Physical Properties ◽  
Band Gap ◽  
High Throughput ◽  
Density Functional ◽  
Functional Materials ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
High Throughput Study

As important functional materials, the electronic structure and physical properties of (GaAs)m(AlAs)n superlattices (SLs) have been extensively studied. However, due to limitations of computational methods and computational resources, it is sometimes difficult to thoroughly understand how and why the modification of their structural parameters affects their electronic structure and physical properties. In this article, a high-throughput study based on density functional theory calculations has been carried out to obtain detailed information and to further provide the underlying intrinsic mechanisms. The band gap variations of (GaAs)m(AlAs)n superlattices have been systematically investigated and summarized. They are very consistent with the available reported experimental measurements. Furthermore, the direct-to-indirect-gap transition of (GaAs)m(AlAs)n superlattices has been predicted and explained. For certain thicknesses of the GaAs well (m), the band gap value of (GaAs)m(AlAs)n SLs exponentially increases (increasing n), while for certain thicknesses of the AlAs barrier (n), the band gap value of (GaAs)m(AlAs)n SLs exponentially decreases (increasing m). In both cases, the band gap values converge to certain values. Furthermore, owing to the energy eigenvalues at different k-points showing different variation trends, (GaAs)m(AlAs)n SLs transform from a Γ-Γ direct band gap to Γ-M indirect band gap when the AlAs barrier is thick enough. The intrinsic reason for these variations is that the contributions and positions of the electronic states of the GaAs well and the AlAs barrier change under altered thickness conditions. Moreover, we have found that the binding energy can be used as a detector to estimate the band gap value in the design of (GaAs)m(AlAs)n devices. Our findings are useful for the design of novel (GaAs)m(AlAs)n superlattices-based optoelectronic devices.

scholarly journals Band gap narrowing in nitrogen-doped La2Ti2O7 predicted by density-functional theory calculations

2015 ◽  
Vol 17 (14) ◽  
pp. 8994-9000 ◽  
Author(s):  
Junying Zhang ◽  
Wenqiang Dang ◽  
Zhimin Ao ◽  
Scott K. Cushing ◽  
Nianqiang Wu
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Band Gap ◽  
Density Functional ◽  
Energy State ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Band Gap Narrowing ◽  
Visible Light Photocatalytic

NS co-existing with VO in La2Ti2O7 narrows the band gap and removes the localized energy state, leading to a strong visible light photocatalytic activity and enhancement of the UV performance.

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