skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Tuning energy barriers by doping 2D group-IV monochalcogenides

Journal Article · · Journal of Applied Physics
DOI:https://doi.org/10.1063/5.0008502· OSTI ID:1802841
 [1];  [1]; ORCiD logo [1]
  1. Univ. of Arkansas, Fayetteville, AR (United States). Dept. of Physics
+ Show Author Affiliations

Structural degeneracies underpin the ferroic behavior of anisotropic next-generation two-dimensional materials and lead to peculiar two-dimensional structural transformations under external fields, charge doping, and/or temperature. The most direct indicator of the ease of these transformations is an elastic energy barrier, defined as the energy difference between the (degenerate) structural ground state unit cell and a unit cell with an increased structural symmetry. Proximity of a two-dimensional material to a bulk substrate can affect the magnitude of the critical fields and/or temperature at which these transformations occur, with the first effect being a relative charge transfer, which could trigger a structural quantum phase transition. With this physical picture in mind, we report the effect of modest charge doping (within -0.2 and +0.2 electrons per unit cell) on the elastic energy barrier Js of ferroelastic black phosphorene and nine ferroelectric/ferroelastic monochalcogenide monolayers. Js is the energy needed to create a Pnm21→P4/nmm two-dimensional structural transformation, and it is sensitive to the orbital character of the electronic charge added or removed. Similar to the effect on the elastic energy barrier of ferroelastic SnO monolayers, group-IV monochalcogenide monolayers show a tunable elastic energy barrier for similar amounts of doping, and a decrease (increase) of Js can be engineered under a modest hole (electron) doping of not more than one-tenth of an electron or a hole per atom.

Research Organization:
Univ. of Arkansas, Fayetteville, AR (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0016139; AC02-05CH11231
OSTI ID:
1802841
Alternate ID(s):
OSTI ID: 1633685
Journal Information:
Journal of Applied Physics, Vol. 127, Issue 23; ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

References (31)

Generalized Gradient Approximation Made Simple journal October 1996
Ab initio theory and modeling of water journal September 2017
Tuning ferroelectricity by charge doping in two-dimensional SnSe journal January 2020
Direct band gaps in group IV-VI monolayer materials: Binary counterparts of phosphorene journal March 2016
van der Waals density functional made accurate journal March 2014
Higher-accuracy van der Waals density functional journal August 2010
Enhanced Spontaneous Polarization in Ultrathin SnTe Films with Layered Antipolar Structure journal September 2018
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Chemical accuracy for the van der Waals density functional journal December 2009
Theory of finite-temperature two-dimensional structural transformations in group-IV monochalcogenide monolayers journal May 2020
Discovery of robust in-plane ferroelectricity in atomic-thick SnTe journal July 2016
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus journal November 2015
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional journal January 2014
Photostrictive Two-Dimensional Materials in the Monochalcogenide Family journal May 2017
Multiferroic Two-Dimensional Materials journal May 2016
Standing Waves Induced by Valley-Mismatched Domains in Ferroelectric SnTe Monolayers journal May 2019
On the large‐gradient behavior of the density functional exchange energy journal December 1986
Quantum Paraelastic Two-Dimensional Materials journal January 2019
Valley physics in tin (II) sulfide journal January 2016
Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy journal December 2019
Ground State of the Electron Gas by a Stochastic Method journal August 1980
Electronic Structure book January 2004
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation journal October 2016
Quantum Phase Transitions book January 2011
From an atomic layer to the bulk: Low-temperature atomistic structure and ferroelectric and electronic properties of SnTe films journal April 2019
Tuning the ferroelectric-to-paraelectric transition temperature and dipole orientation of group-IV monochalcogenide monolayers journal January 2018
van der Waals forces in density functional theory: a review of the vdW-DF method journal May 2015
Toward Quantum Paraelectric, Paraelastic, and Paramagnetic 2D Materials journal December 2019
Some generalized order-disorder transformations journal January 1952
Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers journal February 2016
Ab initio theory and modeling of water text January 2017

Cited By (1)

Beyond Graphene: Low-Symmetry and Anisotropic 2D Materials text January 2020

Similar Records

Related Subjects

36 MATERIALS SCIENCE