Small Polarons in Two-Dimensional Pnictogens: A First-Principles Study

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c00929 ◽

2021 ◽

pp. 4674-4680

Author(s):

Vasilii Vasilchenko ◽

Sergey Levchenko ◽

Vasili Perebeinos ◽

Andriy Zhugayevych

Keyword(s):

First Principles ◽

Two Dimensional ◽

First Principles Study ◽

Download Full-text

External uniaxial compressive strain induced built-in electric field in bilayer two-dimensional As2S3 for photocatalytic water splitting: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2020.147701 ◽

2021 ◽

Vol 535 ◽

pp. 147701 ◽

Author(s):

Xuefei Liu ◽

Bing Lv ◽

Zhao Ding ◽

Zijiang Luo

Keyword(s):

Electric Field ◽

Water Splitting ◽

First Principles ◽

Compressive Strain ◽

Two Dimensional ◽

Photocatalytic Water Splitting ◽

First Principles Study

Download Full-text

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

Japanese Journal of Applied Physics ◽

10.7567/1347-4065/ab06b2 ◽

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

Download Full-text

Two-dimensional phosphorus-based binary nanosheets for photocatalyzing water splitting: A first-principles study

Chemical Physics Letters ◽

10.1016/j.cplett.2021.138594 ◽

2021 ◽

pp. 138594

Author(s):

Yinan Dong ◽

Xiaodong Lv ◽

Linke Yu ◽

Fengyu Li ◽

Jian Gong

Keyword(s):

Water Splitting ◽

First Principles ◽

Two Dimensional ◽

First Principles Study

Download Full-text

Switchable two-dimensional electrides: A first-principles study

Physical Review B ◽

10.1103/physrevb.103.125103 ◽

2021 ◽

Vol 103 (12) ◽

Author(s):

Xuhui Yang ◽

Kevin Parrish ◽

Yan-Ling Li ◽

Baisheng Sa ◽

Hongbing Zhan ◽

...

Keyword(s):

First Principles ◽

Two Dimensional ◽

First Principles Study

Download Full-text

Functionalization of two-dimensional PbTiO3 film by surface modification: a first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2021.150268 ◽

2021 ◽

pp. 150268

Author(s):

Yuanbin Xue ◽

Yao Guo ◽

Cuihuan Geng

Keyword(s):

Surface Modification ◽

First Principles ◽

Two Dimensional ◽

First Principles Study

Download Full-text

Two-Dimensional Boron-Rich Monolayer BxN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.1c08331 ◽

2021 ◽

Author(s):

Xingyi Zhou ◽

Xianfei Chen ◽

Chaozhu Shu ◽

Yi Huang ◽

Beibei Xiao ◽

...

Keyword(s):

Lithium Ion Batteries ◽

First Principles ◽

High Capacity ◽

Lithium Ion ◽

Two Dimensional ◽

First Principles Study

Download Full-text

Superexchange-induced valley splitting in two-dimensional transition metal dichalcogenides: A first-principles study for rational design

Physical Review B ◽

10.1103/physrevb.104.205421 ◽

2021 ◽

Vol 104 (20) ◽

Author(s):

E. A. Peterson ◽

J. B. Haber ◽

J. B. Neaton

Keyword(s):

Transition Metal ◽

First Principles ◽

Rational Design ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

Valley Splitting ◽

First Principles Study ◽

Metal Dichalcogenides

Download Full-text

First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $$\alpha $$-(BETS)$$_2 \hbox {I}_3$$

The European Physical Journal B ◽

10.1140/epjb/s10051-020-00038-y ◽

2021 ◽

Vol 94 (1) ◽

Author(s):

Takao Tsumuraya ◽

Yoshikazu Suzumura

Keyword(s):

First Principles ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Dirac Fermions ◽

Effective Hamiltonian ◽

Two Dimensional ◽

First Principles Study ◽

Molecular Conductor

Download Full-text

A comparative first-principles study of orbital hybridization in two-dimensional C, Si, and Ge

Physical Chemistry Chemical Physics ◽

10.1039/c0cp02966a ◽

2011 ◽

Vol 13 (25) ◽

pp. 11929 ◽

Author(s):

Shaoqing Wang

Keyword(s):

First Principles ◽

Two Dimensional ◽

First Principles Study ◽

Orbital Hybridization

Download Full-text

New two-dimensional V-V binary compounds with a honeycomb-like structure: a first-principles study

Materials Research Express ◽

10.1088/2053-1591/aab06c ◽

2018 ◽

Vol 5 (3) ◽

pp. 035903 ◽

Author(s):

Wen-Zhi Xiao ◽

Gang Xiao ◽

Qing-Yan Rong ◽

Ling-Ling Wang

Keyword(s):

First Principles ◽

Two Dimensional ◽

First Principles Study ◽

Binary Compounds

Download Full-text