Tuning the mechanical and electronic properties and carrier mobility of phosphorene via family atom doping: a first-principles study

2020 ◽  
Vol 8 (42) ◽  
pp. 14902-14909
Author(s):  
Yan Xu ◽  
Guipeng Liu ◽  
Shu’an Xing ◽  
Guijuan Zhao ◽  
Jianhong Yang
Keyword(s):  
Electronic Properties ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Cohesive Energy ◽  
Carrier Mobility ◽  
Formation Energy ◽  
First Principles Study

Formation energy and cohesive energy are used to evaluate the thermodynamic stability of substitutionally doped phosphorene.

The Unique Carrier Mobility of Monolayer Janus MoSSe Nanoribbons: A First-Principles Study

2021 ◽  
Author(s):  
Wenjin Yin ◽  
Yu Liu ◽  
Bo Wen ◽  
Xi-Bo Li ◽  
Yi-Feng Chai ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Transport Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Semiconductor Materials ◽  
Nanoscale Devices ◽  
First Principles Study ◽  
Determining Factor

Charge-carrier mobility is a determining factor for the transport properties of semiconductor materials, and strongly related to the opto-electronics performance of nanoscale devices. Here, we investigate the electronic properties and...

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

Theoretical prediction of intrinsic carrier mobility of monolayer C7N6: First-principles study

2021 ◽  
pp. 127340
Author(s):  
Yajing Zhang ◽  
Shuo Cao ◽  
Yanzhou Wang ◽  
Xiaodong Jian ◽  
Libin Shi ◽  
...  
Keyword(s):  
Theoretical Prediction ◽  
First Principles ◽  
Carrier Mobility ◽  
First Principles Study

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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