Metastable MoS2 : Crystal Structure, Electronic Band Structure, Synthetic Approach and Intriguing Physical Properties

2018 ◽  
Vol 24 (60) ◽  
pp. 15942-15954 ◽  
Author(s):  
Wei Zhao ◽  
Jie Pan ◽  
Yuqiang Fang ◽  
Xiangli Che ◽  
Dong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Band Structure ◽  
Physical Properties ◽  
Electronic Band Structure ◽  
Synthetic Approach ◽  
Electronic Band

ChemInform Abstract: Preparation, Crystal Structure, Physical Properties, and Electronic Band Structure of TlTaS3.

ChemInform ◽  
2010 ◽  
Vol 33 (43) ◽  
pp. no-no
Author(s):  
Christoph L. Teske ◽  
Wolfgang Bensch ◽  
Alexander Perlov ◽  
Hubert Ebert
Keyword(s):  
Crystal Structure ◽  
Band Structure ◽  
Physical Properties ◽  
Electronic Band Structure ◽  
Electronic Band

Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures

MRS Advances ◽  
2018 ◽  
Vol 3 (6-7) ◽  
pp. 397-402 ◽  
Author(s):  
Lindsay Bassman ◽  
Pankaj Rajak ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Fei Sha ◽  
...  
Keyword(s):  
Band Structure ◽  
Physical Properties ◽  
Band Gap ◽  
Electronic Band Structure ◽  
Transport Coefficients ◽  
Optimization Technique ◽  
Bayesian Optimization ◽  
Material Structure ◽  
Electronic Band ◽  
Structure Calculations

ABSTRACTVertical hetero-structures made from stacked monolayers of transition metal dichalcogenides (TMDC) are promising candidates for next-generation optoelectronic and thermoelectric devices. Identification of optimal layered materials for these applications requires the calculation of several physical properties, including electronic band structure and thermal transport coefficients. However, exhaustive screening of the material structure space using ab initio calculations is currently outside the bounds of existing computational resources. Furthermore, the functional form of how the physical properties relate to the structure is unknown, making gradient-based optimization unsuitable. Here, we present a model based on the Bayesian optimization technique to optimize layered TMDC hetero-structures, performing a minimal number of structure calculations. We use the electronic band gap and thermoelectric figure of merit as representative physical properties for optimization. The electronic band structure calculations were performed within the Materials Project framework, while thermoelectric properties were computed with BoltzTraP. With high probability, the Bayesian optimization process is able to discover the optimal hetero-structure after evaluation of only ∼20% of all possible 3-layered structures. In addition, we have used a Gaussian regression model to predict not only the band gap but also the valence band maximum and conduction band minimum energies as a function of the momentum.

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