First-principles calculations of interface engineering for 2D α-In2Se3-based van der Waals multiferroic heterojunctions

2021 ◽  
Vol 545 ◽  
pp. 149024
Author(s):  
Huamin Hu ◽  
Gang Ouyang
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Interface Engineering

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

2018 ◽  
Vol 6 (11) ◽  
pp. 2830-2839 ◽  
Author(s):  
Gul Rehman ◽  
S. A. Khan ◽  
B. Amin ◽  
Iftikhar Ahmad ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Material Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

scholarly journals First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions

2018 ◽  
Vol 6 (40) ◽  
pp. 19502-19519 ◽  
Author(s):  
Jan-Hendrik Pöhls ◽  
Zhe Luo ◽  
Umut Aydemir ◽  
Jon-Paul Sun ◽  
Shiqiang Hao ◽  
...  
Keyword(s):  
Detailed Analysis ◽  
First Principles ◽  
Van Der Waals ◽  
Experimental Studies ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Prediction Of Properties

van der Waals interactions enhanced the prediction of properties in layered thermoelectrics.

Two-dimensional layered Janus-In2SeTe/C2N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations

2020 ◽  
Vol 44 (37) ◽  
pp. 16092-16100
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Hui Li ◽  
Xue-Feng Yang ◽  
Rui-Qi Zhao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Sustainable Energy ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Potential Applications

Through DFT calculations, Janus-In2SeTe/C2N heterostructures are found to have great potential applications in the fields of clean and sustainable energy.

scholarly journals Niobium oxide dihalides NbOX2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity

2019 ◽  
Vol 4 (5) ◽  
pp. 1113-1123 ◽  
Author(s):  
Yinglu Jia ◽  
Min Zhao ◽  
Gaoyang Gou ◽  
Xiao Cheng Zeng ◽  
Ju Li
Keyword(s):  
First Principles ◽  
Niobium Oxide ◽  
Van Der Waals ◽  
Layered Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
New Family ◽  
Ferroelectricity And Antiferroelectricity

A new group of two-dimensional layered materials with intrinsic ferroelectricity and antiferroelectricity are identified through first-principles calculations.

scholarly journals The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures

2018 ◽  
Vol 20 (48) ◽  
pp. 30351-30364 ◽  
Author(s):  
Ke Xu ◽  
Yuanfeng Xu ◽  
Hao Zhang ◽  
Bo Peng ◽  
Hezhu Shao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Transport Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenide ◽  
First Principles Calculations

We have investigated the structure and electronic, mechanical, transport and optical properties of van der Waals transition metal dichalcogenide heterostructures using first-principles calculations.

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