first principles study
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Enhanced OER activity of FePc molecule by substrate effects: A first principles study

2022 ◽  
Vol 717 ◽  
pp. 122000
Author(s):  
Xilin Zhang ◽  
Xiaodong Li ◽  
Weichao Wang ◽  
Zongxian Yang
Keyword(s):  
First Principles ◽  
Substrate Effects ◽  
First Principles Study

First-principles study of the structural and optoelectronic properties of ANbO3 (A = Na, K and Rb) in four crystal phases

2022 ◽  
Vol 139 ◽  
pp. 106364
Author(s):  
Muhammad Saeed ◽  
Akbar Ali ◽  
Izaz Ul Haq ◽  
Shabbir Muhammad ◽  
Aijaz Rasool Chaudhry ◽  
...  
Keyword(s):  
First Principles ◽  
Optoelectronic Properties ◽  
First Principles Study ◽  
Crystal Phases ◽  
Structural And Optoelectronic Properties

First-principles study of metal-semiconductor contact OF CS and X2CO2 (X=Ti, Zr, Hf) monolayers

2022 ◽  
Vol 141 ◽  
pp. 106424
Author(s):  
M.U. Ashraf ◽  
Haya Khan ◽  
M. Munawar ◽  
Haleem Ud Din ◽  
M. Idrees ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Semiconductor Contact

Phonon transport in Zintl Ba2ZnAs2 and Ba2ZnSb2: A first-principles study

2022 ◽  
Vol 141 ◽  
pp. 106446
Author(s):  
Wenya Zhai ◽  
Lanwei Li ◽  
Mengmeng Zhao ◽  
Qiuyuan Hu ◽  
Jingyu Li ◽  
...  
Keyword(s):  
First Principles ◽  
Phonon Transport ◽  
First Principles Study

scholarly journals A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study

2022 ◽  
Vol 8 ◽  
pp. 904-910
Author(s):  
Aina Gong ◽  
Yue Feng ◽  
Chi Liu ◽  
Jiaojiao Chen ◽  
Zhenjia Wang ◽  
...  
Keyword(s):  
Solar Cell ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Study

Effect of pore structures on desolvation of carbon materials as the electrode materials of supercapacitors: A first-principles study

2022 ◽  
Vol 202 ◽  
pp. 110983
Author(s):  
Xu Zhang ◽  
Shaobin Yang ◽  
Shuwei Tang ◽  
Sinan Li ◽  
Dongyang Hao ◽  
...  
Keyword(s):  
First Principles ◽  
Electrode Materials ◽  
Carbon Materials ◽  
First Principles Study ◽  
Pore Structures

First-principles study on the electronic structures and diffusion behaviors of intrinsic defects in BiOCl

2022 ◽  
Vol 203 ◽  
pp. 111088
Author(s):  
Kang Xu ◽  
Zhongfei Xu ◽  
Liang Wang ◽  
Haifeng Feng ◽  
Feng Pan ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Behaviors

First-principles study of electronic and optical properties of defective sawtooth penta-graphene nanoribbons

2022 ◽  
Vol 203 ◽  
pp. 111065
Author(s):  
Nguyen Thanh Tien ◽  
Pham Thi Bich Thao ◽  
Le Vo Phuong Thuan ◽  
Dao Hoang Chuong
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Electronic And Optical Properties ◽  
First Principles Study
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