Existence of untypical halogen-involving interactions in crystal packings: a statistical and first-principles study

CrystEngComm ◽  
2020 ◽  
Vol 22 (16) ◽  
pp. 2756-2765 ◽  
Author(s):  
Yaser Balmohammadi ◽  
Hamid Reza Khavasi ◽  
S. Shahab Naghavi
Keyword(s):  
First Principles ◽  
Scientific Community ◽  
Van Der Waals ◽  
Donor Atom ◽  
First Principles Study ◽  
Acceptor Atom ◽  
Crystal Packings ◽  
Common Perception

There is a common perception by the scientific community that a halogen-involving interaction forms when the distance between the donor atom and the acceptor atom is less than the sum of their van der Waals (vdW) radii.

First-principles study on photoelectric and transport properties of CsXBr3 (X = Ge, Sn) and blue phosphorus van der Waals heterojunctions

2021 ◽  
Vol 129 (3) ◽  
pp. 035302
Author(s):  
Mengli Yao ◽  
Xiaojiao Zhang ◽  
Tian Wu ◽  
Biao Liu ◽  
Mingjun Li ◽  
...  
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Study

scholarly journals Adjusting the electronic properties and contact types of graphene/F-diamane-like C4F2 van der Waals heterostructure: a first principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (60) ◽  
pp. 37981-37987
Author(s):  
Thi-Nga Do ◽  
Son-Tung Nguyen ◽  
Cuong Q. Nguyen
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Study ◽  
Van Der Waals Heterostructure

We perform a first principles study to investigate the atomic structure, electronic properties and contact types of the graphene/F-diamane-like C4F2 heterostructure.

The strain effect on the electronic properties of the MoSSe/WSSe van der Waals heterostructure: a first-principles study

2020 ◽  
Vol 22 (9) ◽  
pp. 4946-4956 ◽  
Author(s):  
Wenyu Guo ◽  
Xun Ge ◽  
Shoutian Sun ◽  
Yiqun Xie ◽  
Xiang Ye
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Strain Effect ◽  
Vertical Strain ◽  
First Principles Study ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, mechanical and electronic properties of the MoSSe/WSSe van der Waals (vdW) heterostructure under various degrees of horizontal and vertical strain are systematically investigated based on first-principles methods.

Van der Waals heterostructures of Janus XSeTe (X = Mo, W) and arsenene monolayers: A first principles study

2021 ◽  
Vol 123 ◽  
pp. 105588
Author(s):  
Huiqin Zhao ◽  
Feng Xie ◽  
Yushen Liu ◽  
Baoan Bian ◽  
Guofeng Yang ◽  
...  
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
First Principles Study

scholarly journals van der Waals trilayers and superlattices: modification of electronic structures of MoS2 by intercalation

Nanoscale ◽  
2014 ◽  
Vol 6 (9) ◽  
pp. 4566-4571 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Lu Wang ◽  
Xiaojun Wu ◽  
Xiao Cheng Zeng
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Study

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers.

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