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Title: Computationally Driven Two-Dimensional Materials Design: What Is Next?

Two-dimensional (2D) materials offer many key advantages to innovative applications, such as spintronics and quantum information processing. Theoretical computations have accelerated 2D materials design. In this issue of ACS Nano, Kumar et al. report that ferromagnetism can be achieved in functionalized nitride MXene based on first-principles calculations. Their computational results shed light on a potentially vast group of materials for the realization of 2D magnets. In this Perspective, we briefly summarize the promising properties of 2D materials and the role theory has played in predicting these properties. Additionally, we discuss challenges and opportunities to boost the power of computation for the prediction of the 'structure-property-process (synthesizability)' relationship of 2D materials.
Authors:
ORCiD logo [1] ;  [1] ; ORCiD logo [2]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. Michigan State Univ., East Lansing, MI (United States)
Publication Date:
Report Number(s):
NREL/JA-5K00-68880
Journal ID: ISSN 1936-0851
Grant/Contract Number:
AC36-08GO28308
Type:
Accepted Manuscript
Journal Name:
ACS Nano
Additional Journal Information:
Journal Volume: 11; Journal Issue: 8; Journal ID: ISSN 1936-0851
Publisher:
American Chemical Society (ACS)
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; computation; ferromagnetism; 2D materials
OSTI Identifier:
1378896

Pan, Jie, Lany, Stephan, and Qi, Yue. Computationally Driven Two-Dimensional Materials Design: What Is Next?. United States: N. p., Web. doi:10.1021/acsnano.7b04327.
Pan, Jie, Lany, Stephan, & Qi, Yue. Computationally Driven Two-Dimensional Materials Design: What Is Next?. United States. doi:10.1021/acsnano.7b04327.
Pan, Jie, Lany, Stephan, and Qi, Yue. 2017. "Computationally Driven Two-Dimensional Materials Design: What Is Next?". United States. doi:10.1021/acsnano.7b04327. https://www.osti.gov/servlets/purl/1378896.
@article{osti_1378896,
title = {Computationally Driven Two-Dimensional Materials Design: What Is Next?},
author = {Pan, Jie and Lany, Stephan and Qi, Yue},
abstractNote = {Two-dimensional (2D) materials offer many key advantages to innovative applications, such as spintronics and quantum information processing. Theoretical computations have accelerated 2D materials design. In this issue of ACS Nano, Kumar et al. report that ferromagnetism can be achieved in functionalized nitride MXene based on first-principles calculations. Their computational results shed light on a potentially vast group of materials for the realization of 2D magnets. In this Perspective, we briefly summarize the promising properties of 2D materials and the role theory has played in predicting these properties. Additionally, we discuss challenges and opportunities to boost the power of computation for the prediction of the 'structure-property-process (synthesizability)' relationship of 2D materials.},
doi = {10.1021/acsnano.7b04327},
journal = {ACS Nano},
number = 8,
volume = 11,
place = {United States},
year = {2017},
month = {7}
}