PMID- 35630994
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220716
IS  - 2079-4991 (Print)
IS  - 2079-4991 (Electronic)
IS  - 2079-4991 (Linking)
VI  - 12
IP  - 10
DP  - 2022 May 23
TI  - A First-Principles Study on the Electronic, Thermodynamic and Dielectric 
      Properties of Monolayer Ca(OH)(2) and Mg(OH)(2).
LID - 10.3390/nano12101774 [doi]
LID - 1774
AB  - We perform first-principles calculations to explore the electronic, thermodynamic 
      and dielectric properties of two-dimensional (2D) layered, alkaline-earth 
      hydroxides Ca(OH)2 and Mg(OH)2. We calculate the lattice parameters, exfoliation 
      energies and phonon spectra of monolayers and also investigate the thermal 
      properties of these monolayers, such as the Helmholtz free energy, heat capacity 
      at constant volume and entropy as a function of temperature. We employ Density 
      Functional Perturbation Theory (DFPT) to calculate the in-plane and out-of-plane 
      static dielectric constant of the bulk and monolayer samples. We compute the 
      bandgap and electron affinity values using the HSE06 functional and estimate the 
      leakage current density of transistors with monolayer Ca(OH)2 and Mg(OH)2 as 
      dielectrics when combined with HfS2 and WS2, respectively. Our results show that 
      bilayer Mg(OH)2 (EOT approximately 0.60 nm) with a lower solubility in water offers higher 
      out-of-plane dielectric constants and lower leakage currents than does bilayer 
      Ca(OH)2 (EOT approximately 0.56 nm). Additionally, the out-of-plane dielectric constant, 
      leakage current and EOT of Mg(OH)2 outperform bilayer h-BN. We verify the 
      applicability of Anderson's rule and conclude that bilayers of Ca(OH)2 and 
      Mg(OH)2, respectively, paired with lattice-matched monolayer HfS2 and WS2, are 
      effective structural combinations that could lead to the development of 
      innovative multi-functional Field Effect Transistors (FETs).
FAU - Rostami Osanloo, Mehrdad
AU  - Rostami Osanloo M
AUID- ORCID: 0000-0002-1152-8914
AD  - Department of Physics, University of Texas at Dallas, Richardson, TX 75080, USA.
FAU - Oyekan, Kolade A
AU  - Oyekan KA
AUID- ORCID: 0000-0003-1394-4548
AD  - Department of Materials Science and Engineering, University of Texas at Dallas, 
      Richardson, TX 75080, USA.
FAU - Vandenberghe, William G
AU  - Vandenberghe WG
AUID- ORCID: 0000-0002-6717-5046
AD  - Department of Materials Science and Engineering, University of Texas at Dallas, 
      Richardson, TX 75080, USA.
LA  - eng
GR  - 1802166/National Science Foundation/
PT  - Journal Article
DEP - 20220523
PL  - Switzerland
TA  - Nanomaterials (Basel)
JT  - Nanomaterials (Basel, Switzerland)
JID - 101610216
PMC - PMC9147085
OTO - NOTNLM
OT  - (OH)2/HfS2 heterobilayer
OT  - 2D dielectric materials
OT  - 2D dielectrics with TMD channels
OT  - 2D heterostructures for FETs
OT  - 2D van der Waals dielectrics
OT  - Mg(OH)2/W2 heterobilayer
COIS- The authors declare no conflict of interest.
EDAT- 2022/05/29 06:00
MHDA- 2022/05/29 06:01
PMCR- 2022/05/23
CRDT- 2022/05/28 01:36
PHST- 2022/04/15 00:00 [received]
PHST- 2022/05/12 00:00 [revised]
PHST- 2022/05/19 00:00 [accepted]
PHST- 2022/05/28 01:36 [entrez]
PHST- 2022/05/29 06:00 [pubmed]
PHST- 2022/05/29 06:01 [medline]
PHST- 2022/05/23 00:00 [pmc-release]
AID - nano12101774 [pii]
AID - nanomaterials-12-01774 [pii]
AID - 10.3390/nano12101774 [doi]
PST - epublish
SO  - Nanomaterials (Basel). 2022 May 23;12(10):1774. doi: 10.3390/nano12101774.