first principles study Recently Published Documents

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

Structural And Optoelectronic Properties

10.1016/j.mssp.2021.106364 ◽

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 ◽

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

10.1016/j.mssp.2021.106424 ◽

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

10.1016/j.mssp.2021.106446 ◽

2022 ◽

Vol 141 ◽

pp. 106446

Author(s):

Wenya Zhai ◽

Lanwei Li ◽

Mengmeng Zhao ◽

Qiuyuan Hu ◽

Jingyu Li ◽

...

Keyword(s):

First Principles ◽

Phonon Transport ◽

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

Energy Reports ◽

10.1016/j.egyr.2021.12.016 ◽

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 ◽

Pressure induced Lifshitz transition and anomalous crystal field splitting in AFeAs (A = Li/Na) Fe-based superconducting compounds: A first principles study

10.1016/j.commatsci.2021.111170 ◽

2022 ◽

Vol 204 ◽

pp. 111170

Author(s):

Soumyadeep Ghosh ◽

Haranath Ghosh

Keyword(s):

Crystal Field ◽

First Principles ◽

Crystal Field Splitting ◽

Field Splitting ◽

First Principles Study ◽

Lifshitz Transition ◽

Superconducting Compounds

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

10.1016/j.commatsci.2021.110983 ◽

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

Tunneling FET based on defect-free, vacancy-defected, and passivated monolayer PtSe2 channel: A first principles study

10.1016/j.mssp.2021.106258 ◽

2022 ◽

Vol 138 ◽

pp. 106258

Author(s):

Ehsan Norouzzadeh ◽

Saeed Mohammadi ◽

Mahdi Moradinasab

Keyword(s):

First Principles ◽

First Principles Study ◽

Tunneling Fet ◽

Free Vacancy

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

10.1016/j.commatsci.2021.111088 ◽

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

10.1016/j.commatsci.2021.111065 ◽

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 ◽