Improved thermoelectric properties of WS2-WSe2 phononic crystals: insights from first-principles calculations

Nanoscale ◽  
2021 ◽  
Author(s):  
Dan Han ◽  
Xiaoheng Yang ◽  
Mu Du ◽  
Gongming Xin ◽  
Jingchao Zhang ◽  
...  

Recently, two-dimensional transition metal dichalcogenide (TMDC) monolayers have stirred much attention owing to their excellent physical properties. In the present study, we systematically investigate the thermoelectric properties of different WS2-WSe2...

Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...


2020 ◽  
Vol 8 (37) ◽  
pp. 19522-19532
Author(s):  
Yiqing Chen ◽  
Pengfei Ou ◽  
Xiaohan Bie ◽  
Jun Song

The 2H/1T′ phase boundary activated hydrogen evolution reaction on two-dimensional transition metal dichalcogenides is well studied by comprehensive first-principles calculations.


2015 ◽  
Vol 17 (35) ◽  
pp. 22872-22881 ◽  
Author(s):  
Xiaojian Tan ◽  
Hezhu Shao ◽  
Tianqi Hu ◽  
Guoqiang Liu ◽  
Jun Jiang ◽  
...  

The thermoelectric properties of two-dimensional graphyne sheets are investigated by using first-principles calculations and the Boltzmann transport equation method.


2018 ◽  
Vol 20 (48) ◽  
pp. 30351-30364 ◽  
Author(s):  
Ke Xu ◽  
Yuanfeng Xu ◽  
Hao Zhang ◽  
Bo Peng ◽  
Hezhu Shao ◽  
...  

We have investigated the structure and electronic, mechanical, transport and optical properties of van der Waals transition metal dichalcogenide heterostructures using first-principles calculations.


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