ALKEMIE: An intelligent computational platform for accelerating materials discovery and design

Wang, Guanjie; Peng, Limin; Li, Kaiqi; Zhu, Linggang; Zhou, Jian; Miao, Naihua; Sun, Zhimei

doi:10.1016/j.commatsci.2020.110064

Cited by 111 publications

(67 citation statements)

References 60 publications

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“…The first-principles calculations were based on density functional theory (DFT) using the Vienna ab initio simulation package (VASP) [ 32 , 33 , 34 , 35 ] in conjunction with the projector augmented wave (PAW) pseudopotentials [ 32 , 36 ]. The calculation models and results were dealt with the ALKEMIE platform [ 37 ]. The generalized gradient approximation (GGA) [ 38 ] of Perdew–Burke–Ernzerhof (PBE) [ 39 ] pseudopotentials were selected to descried the exchange correlation interactions between electrons.…”

Section: Methodsmentioning

confidence: 99%

InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening

Xiong

et al. 2021

Materials

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Designing the electronic structures of the van der Waals (vdW) heterostructures to obtain high-efficiency solar cells showed a fascinating prospect. In this work, we screened the potential of vdW heterostructures for solar cell application by combining the group III–VI MXA (M = Al, Ga, In and XA = S, Se, Te) and elementary group VI XB (XB = Se, Te) monolayers based on first-principle calculations. The results highlight that InSe/Te vdW heterostructure presents type-II electronic band structure feature with a band gap of 0.88 eV, where tellurene and InSe monolayer are as absorber and window layer, respectively. Interestingly, tellurene has a 1.14 eV direct band gap to produce the photoexcited electron easily. Furthermore, InSe/Te vdW heterostructure shows remarkably light absorption capacities and distinguished maximum power conversion efficiency (PCE) up to 13.39%. Our present study will inspire researchers to design vdW heterostructures for solar cell application in a purposeful way.

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Section: Methodsmentioning

confidence: 99%

InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening

Xiong

et al. 2021

Materials

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“…The structure and catalytic performance of mono/bimetal atoms mediated 1T-MoS 2 were investigated through first-principles calculations based on the spin-polarized density functional theory (DFT) [ 26 ] and automatic frameworks of material screening methods. This process was implemented in the Vienna ab initio simulation package (VASP) [ 27 ], combined with the high-throughput computational platform of Artificial Learning and Knowledge Enhanced Materials Informatics Engineering (ALKEMIE) [ 28 ]. VASP uses the projector-augmented wave method to describe the electron-core interaction, and allows performing structural optimizations, total-energy calculation, electronic structure calculation and ab initio molecular dynamics simulations [ 27 ].…”

Section: Methodsmentioning

confidence: 99%

“…It is currently one of the most popular commercial software in material simulation and computational material science. While, ALKEMIE is an open-source intelligent computational platform for accelerating materials discovery and design via high throughput calculations, data management with the private/shared database, and data mining through machine learning [ 28 ]. The exchange-correlation interaction was treated by using the generalized gradient approximation (GGA) in the form of Perdew-Burke-Ernzerhof (PBE) [ 29 ].…”

Section: Methodsmentioning

confidence: 99%

1T-MoS2 Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation

Peng

Gong

et al. 2021

Materials

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Anchoring single metal atoms has been demonstrated as an effective strategy to boost the catalytic performance of non-noble metal 1T-MoS2 towards hydrogen evolution reaction (HER). However, the dual active sites on 1T-MoS2 still remain a great challenge. Here, first-principles calculations were performed to systematically investigate the electrocatalytic HER activity of single and dual transition metal (TM) atoms bound to the 1T-MoS2 monolayer (TM@1T-MoS2). The resulted Ti@1T-MoS2 exhibits excellent structural stability, near-thermoneutral adsorption of H* and ultralow reaction barrier (0.15 eV). It is a promising single metal atom catalyst for HER, outperformed the reported Co, Ni and Pd anchoring species. Surprisingly, by further introducing Pd atoms coordinated with S atoms or S vacancies on the Ti@1T-MoS2 surface, the resulted catalyst not only maintains the high HER activity of Ti sites, but also achieves new dual active moiety due to the appropriate H* adsorption free energy on Pd sites. This work is of great significance for realizing dual active centers on 1T-MoS2 nanosheets and offers new thought for developing high-performance electrocatalysts for HER.

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“…In the present first-principles calculations, the Vienna ab initio simulation package (VASP) [29,30] and ALKEMIE (an intelligent computational platform for accelerating materials discovery and design) [31] are used. The calculations are conducted in a plane-wave basis with cut-off energy of 400 eV.…”

Section: Methodsmentioning

confidence: 99%

Unusual Force Constants Guided Distortion-Triggered Loss of Long-Range Order in Phase Change Materials

et al. 2021

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Unusual force constants originating from the local charge distribution in crystalline GeTe and Sb2Te3 are observed by using the first-principles calculations. The calculated stretching force constants of the second nearest-neighbor Sb-Te and Ge-Te bonds are 0.372 and −0.085 eV/Å2, respectively, which are much lower than 1.933 eV/Å2 of the first nearest-neighbor bonds although their lengths are only 0.17 Å and 0.33 Å longer as compared to the corresponding first nearest-neighbor bonds. Moreover, the bending force constants of the first and second nearest-neighbor Ge-Ge and Sb-Sb bonds exhibit large negative values. Our first-principles molecular dynamic simulations also reveal the possible amorphization of Sb2Te3 through local distortions of the bonds with weak and strong force constants, while the crystalline structure remains by the X-ray diffraction simulation. By identifying the low or negative force constants, these weak atomic interactions are found to be responsible for triggering the collapse of the long-range order. This finding can be utilized to guide the design of functional components and devices based on phase change materials with lower energy consumption.

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ALKEMIE: An intelligent computational platform for accelerating materials discovery and design

Cited by 111 publications

References 60 publications

InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening

InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening

1T-MoS2 Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation

Unusual Force Constants Guided Distortion-Triggered Loss of Long-Range Order in Phase Change Materials

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