The Features of Phase Stability of GaN and AlN Films at Nanolevel

Recently, two-dimensional gallium and aluminum nitrides have triggered a vast interest in their tunable optical and electronic properties. Continuation of this research requires a detailed understanding of their atomic structure. Here, by using first-principles calculations we reported a systematic study of phase stability of 2D-GaN and 2D-AlN. We showed that the films undergo a phase transition from a graphene-like to a wurtzite structure with a thickness increase, whereas the early reported body-centered-tetragonal phase requires specific conditions for stabilization. Additionally, we studied how the functionalization of the surface can modify the film structure as exemplified by hydrogenation.

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Effects of Sc doping on phase stability of Zr1–xScxO2 and phase transition mechanism: First-principles calculations and Rietveld refinement

Materials & Design ◽

10.1016/j.matdes.2016.11.020 ◽

2017 ◽

Vol 114 ◽

pp. 297-302 ◽

Cited By ~ 8

Author(s):

Qiannan Xue ◽

Xiaowei Huang ◽

Ligen Wang ◽

Jinshi Dong ◽

Hong Xu ◽

...

Keyword(s):

Phase Transition ◽

Rietveld Refinement ◽

Phase Stability ◽

First Principles ◽

First Principles Calculations ◽

Transition Mechanism

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The structural phase transition and phase stability of TiO2(P42/nmc) under high pressure from first-principles calculations

Physica Scripta ◽

10.1088/0031-8949/91/1/015701 ◽

2015 ◽

Vol 91 (1) ◽

pp. 015701

Author(s):

Hai-Kuan Dong ◽

Ming-Biao Li ◽

Guo-Quan Qi ◽

Xiao-Ming Xiu ◽

Li-Bin Shi

Keyword(s):

Phase Transition ◽

High Pressure ◽

Structural Phase Transition ◽

Phase Stability ◽

First Principles ◽

Structural Phase ◽

First Principles Calculations

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Temperature-Driven Phase Transition and Transition Dipole Moment of Two-Dimensional (BA)2CsPb2Br7 Perovskite

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01941d ◽

2021 ◽

Author(s):

Jia Lin ◽

Yajing Wang ◽

Qilin Song ◽

Wenjing Hu ◽

Dan Wang ◽

...

Keyword(s):

Phase Transition ◽

Dipole Moment ◽

First Principles ◽

Transition Dipole Moment ◽

Two Dimensional ◽

First Principles Calculations ◽

Transition Dipole ◽

Temperature Range ◽

Halide Perovskite

The structures of hybrid two-dimensional (2D) Ruddlesden-Popper (RP) phase layered halide perovskite (BA)2CsPb2Br7 in the temperature range of 100 to 450 K were constructed and systematically investigated by first-principles calculations....

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Phase stability of the nanolaminates V2Ga2C and (Mo1−xVx)2Ga2C from first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00802j ◽

2016 ◽

Vol 18 (18) ◽

pp. 12682-12688 ◽

Cited By ~ 8

Author(s):

A. Thore ◽

M. Dahlqvist ◽

B. Alling ◽

J. Rosen

Keyword(s):

Phase Stability ◽

First Principles ◽

Parent Material ◽

Two Dimensional ◽

First Principles Calculations ◽

The Family ◽

Laminated Material

We here use first-principles calculations to investigate the phase stability of the hypothetical laminated material V2Ga2C and the related alloy (Mo1−xVx)2Ga2C, the latter for a potential parent material for synthesis of (Mo1−xVx)2C, a new two-dimensional material in the family of so called MXenes.

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Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

npj 2D Materials and Applications ◽

10.1038/s41699-021-00253-w ◽

2021 ◽

Vol 5 (1) ◽

Author(s):

Ning Zhao ◽

Udo Schwingenschlögl

Keyword(s):

First Principles ◽

Ohmic Contacts ◽

Electrode Materials ◽

Electronic Device ◽

Two Dimensional ◽

First Principles Calculations ◽

Fermi Level Pinning ◽

Common Electrode ◽

Two Sides ◽

Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

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Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽

10.1039/d1nr00064k ◽

2021 ◽

Author(s):

Sergio Bravo ◽

M. Pacheco ◽

V. Nuñez ◽

J. D. Correa ◽

Leonor Chico

Keyword(s):

First Principles ◽

Optical Response ◽

Symmetry Analysis ◽

Two Dimensional ◽

First Principles Calculations ◽

Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

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Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01708j ◽

2021 ◽

Author(s):

Yanxia Wang ◽

Xue Jiang ◽

Yi Wang ◽

Jijun Zhao

Keyword(s):

Transition Metal ◽

First Principles ◽

Valence Electron ◽

Two Dimensional ◽

First Principles Calculations ◽

Next Generation ◽

Half Metallicity ◽

Counting Rule ◽

Spintronic Devices ◽

Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

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SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

Journal of Materials Chemistry C ◽

10.1039/d1tc01278a ◽

2021 ◽

Author(s):

Peishen Shang ◽

Chunxiao Zhang ◽

Mengshi Zhou ◽

Chaoyu He ◽

Tao Ouyang ◽

...

Keyword(s):

Energy Harvesting ◽

Solar Energy ◽

Water Splitting ◽

First Principles ◽

Type Ii ◽

Two Dimensional ◽

First Principles Calculations ◽

Solar Energy Harvesting ◽

Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

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