Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Nonmonotonic band gap evolution in bent phosphorene nanosheets

Journal Article · · Physical Review Materials
 [1];  [2];  [3];  [4]
  1. Univ. of California, Santa Barbara, CA (United States)
  2. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
  3. Hebrew Univ. of Jerusalem (Israel). Inst. of Chemistry, Fritz Haber Center for Molecular Dynamics
  4. Univ. of California, Los Angeles, CA (United States). Dept. of Chemistry and Biochemistry
+ Show Author Affiliations

Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory show that even slight curvature causes significant changes in the electronic properties. For small bending radii (<4 nm) the band gap changes from direct to indirect. The response of phosphorene to deformation is strongly anisotropic (different for zigzag vs armchair bending) due to an interplay of exchange and correlation effects. Finally, our results show that fundamental band gaps of phosphorene sheets can be manipulated by as much as 0.7 eV depending on the bending direction.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Photonics at Thermodynamic Limits (PTL); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC02-05CH11231; SC0019140
OSTI ID:
1572022
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 3; ISSN PRMHAR; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (60)

Stochastic GW Calculations for Molecules journal September 2017
Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift journal March 2016
Photodetectors based on graphene, other two-dimensional materials and hybrid systems journal October 2014
The GW method journal March 1998
On correlation effects in electron spectroscopies and the GW approximation journal October 1999
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal October 1986
Breaking the theoretical scaling limit for predicting quasi-particle energies: The stochastic GW approach text January 2014
Stochastic density functional theory journal April 2019
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal June 2012
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques journal April 2012
Interacting Electrons: Theory and Computational Approaches book June 2016
Stochastic GW Calculations for Molecules journal September 2017
Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene journal August 2017
Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations journal October 2016
Black Phosphorus Flexible Thin Film Transistors at Gighertz Frequencies journal March 2016
Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift journal March 2016
Environmental Screening Effects in 2D Materials: Renormalization of the Bandgap, Electronic Structure, and Optical Spectra of Few-Layer Black Phosphorus journal July 2017
Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems journal December 2012
Large Scale GW Calculations journal May 2015
Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I – V Response journal July 2014
Fast and Broadband Photoresponse of Few-Layer Black Phosphorus Field-Effect Transistors journal May 2014
Electronic Bandgap and Edge Reconstruction in Phosphorene Materials journal October 2014
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility journal March 2014
Valleytronics in 2D materials journal August 2016
Nanomechanical cleavage of molybdenum disulphide atomic layers journal April 2014
Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics journal July 2014
Two-dimensional flexible nanoelectronics journal December 2014
Photodetectors based on graphene, other two-dimensional materials and hybrid systems journal October 2014
Black phosphorus field-effect transistors journal March 2014
Direct observation of the layer-dependent electronic structure in phosphorene journal September 2016
Two-dimensional material nanophotonics journal November 2014
Effect of pressure on bonding in black phosphorus journal August 1979
A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters journal February 1999
Electric field effect in ultrathin black phosphorus journal March 2014
Superior mechanical flexibility of phosphorene and few-layer black phosphorus journal June 2014
Communication: Embedded fragment stochastic density functional theory journal July 2014
Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory journal June 2017
Simple eigenvalue-self-consistent Δ¯GW0 journal November 2018
Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials journal January 2019
The GW method journal March 1998
On correlation effects in electron spectroscopies and the GW approximation journal October 1999
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal October 1986
Efficient pseudopotentials for plane-wave calculations journal January 1991
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus journal June 2014
Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene journal August 2014
Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of MoS 2 ,   h -BN, and phosphorene journal October 2016
Swift G W beyond 10,000 electrons using sparse stochastic compression journal August 2018
Self-Averaging Stochastic Kohn-Sham Density-Functional Theory journal September 2013
Strain-Induced Gap Modification in Black Phosphorus journal May 2014
Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic G W Approach journal August 2014
Quasiparticle spectra from molecules to bulk journal March 2018
XSEDE: Accelerating Scientific Discovery journal September 2014
Strain-Induced Pseudo-Magnetic Fields Greater Than 300 Tesla in Graphene Nanobubbles journal July 2010
Observation of tunable band gap and anisotropic Dirac semimetal state in black phosphorus journal August 2015
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures dataset January 2019
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures dataset January 2019

Similar Records

Related Subjects

36 MATERIALS SCIENCE