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Nanomaterials
Special Issues
First Principles Study of Two-Dimensional Materials
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First Principles Study of Two-Dimensional Materials

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: closed (20 September 2025) | Viewed by 1266

Special Issue Editor

Dr. Haiming Lu

E-Mail Website
Guest Editor
College of Engineering and Applied Sciences, Nanjing University, Nanjing, China
Interests: magnetic two-dimensional materials

Special Issue Information

Dear Colleagues,

With the innovation of high-performance computers, the computational design of materials is gaining increasing attention. Among different computational methods, first-principles calculation has rapidly developed for its accuracy and lack of dependence on empirical parameters. This method has been applied in various materials (solid, surface, 2D materials, etc.) and various properties (magnetic, catalytic, optical, etc.) can be accessed by it. However, much remains to be carried out in the first-principles community, such as the development of new theories and the design of new materials.

Hence, Nanomaterials is pleased to announce and invite submissions for a Special Issue titled “First Principles Study of Two-Dimensional Materials”, which intends to serve as a high-quality, high-speed, and high-impact platform covering broad aspects of first-principles simulations. We welcome contributions on the current trends in this field, including but not limited to the following topics:

  1. New theories of first-principles simulation;
  2. New materials designed by first-principles calculations;
  3. New properties investigated by first-principles calculations;
  4. New insights into traditional materials using first-principles calculations.

Dr. Haiming Lu
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • two-dimensional materials
  • first-principles calculations
  • electronic structure

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (2 papers)

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Research

23 pages, 5282 KB  
Article
Bilayer TMDs for Future FETs: Carrier Dynamics and Device Implications
by Shoaib Mansoori, Edward Chen and Massimo Fischetti
Nanomaterials 2025, 15(19), 1526; https://doi.org/10.3390/nano15191526 - 5 Oct 2025
Viewed by 401
Abstract
Bilayer transition metal dichalcogenides (TMDs) are promising materials for next-generation field-effect transistors (FETs) due to their atomically thin structure and favorable transport properties. In this study, we employ density functional theory (DFT) to compute the electronic band structures and phonon dispersions of bilayer [...] Read more.
Bilayer transition metal dichalcogenides (TMDs) are promising materials for next-generation field-effect transistors (FETs) due to their atomically thin structure and favorable transport properties. In this study, we employ density functional theory (DFT) to compute the electronic band structures and phonon dispersions of bilayer WS2, WSe2, and MoS2, and the electron-phonon scattering rates using the EPW (electron-phonon Wannier) method. Carrier transport is then investigated within a semiclassical full-band Monte Carlo framework, explicitly including intrinsic electron-phonon scattering, dielectric screening, scattering with hybrid plasmon–phonon interface excitations (IPPs), and scattering with ionized impurities. Freestanding bilayers exhibit the highest mobilities, with hole mobilities reaching 2300 cm2/V·s in WS2 and 1300 cm2/V·s in WSe2. Using hBN as the top gate dielectric preserves or slightly enhances mobility, whereas HfO2 significantly reduces transport due to stronger IPP and remote phonon scattering. Device-level simulations of double-gate FETs indicate that series resistance strongly limits performance, with optimized WSe2 pFETs achieving ON currents of 820 A/m, and a 10% enhancement when hBN replaces HfO2. These results show the direct impact of first-principles electronic structure and scattering physics on device-level transport, underscoring the importance of material properties and the dielectric environment in bilayer TMDs. Full article
(This article belongs to the Special Issue First Principles Study of Two-Dimensional Materials)
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13 pages, 1434 KB  
Article
Tuning of the Electronic and Magnetic Properties of GaN Monolayers via Doping with Lanthanide Atoms and by Applying Biaxial Strain
by Xue Wen, Bocheng Lei, Lili Zhang and Haiming Lu
Nanomaterials 2025, 15(17), 1331; https://doi.org/10.3390/nano15171331 - 29 Aug 2025
Viewed by 631
Abstract
The electronic and magnetic properties of lanthanide-doped GaN monolayers (Ln = La, Pr, Nd, Pm, Eu, and Gd) have been systematically investigated using density functional theory within the GGA-PBE approximation. Our results demonstrate that all Ln dopants except La introduce spin polarization and [...] Read more.
The electronic and magnetic properties of lanthanide-doped GaN monolayers (Ln = La, Pr, Nd, Pm, Eu, and Gd) have been systematically investigated using density functional theory within the GGA-PBE approximation. Our results demonstrate that all Ln dopants except La introduce spin polarization and half-semiconductor behavior into the GaN monolayer. The observed magnetism primarily arises from unpaired 4f electrons, yielding magnetic moments of 2.0, 3.0, 4.0, 6.0, and 7.0 μB for Pr, Nd, Pm, Eu, and Gd, respectively. While La-, Pr-, and Gd-doped systems retain the indirect band gap characteristic of pristine GaN, an indirect-to-direct band gap transition occurs under biaxial tensile strains exceeding 2%. In contrast, Nd, Pm, and Eu doping directly induce a direct band gap without applied strain. Notably, under 6% tensile strain, the Pm- and Eu-GaN systems exhibit half-metallic and metallic properties, respectively. These tunable electronic and magnetic properties suggest that Ln doping offers a promising strategy for designing functional two-dimensional GaN-based electronic and spintronic devices. Full article
(This article belongs to the Special Issue First Principles Study of Two-Dimensional Materials)
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