PMID- 36014687
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220830
IS  - 2079-4991 (Print)
IS  - 2079-4991 (Electronic)
IS  - 2079-4991 (Linking)
VI  - 12
IP  - 16
DP  - 2022 Aug 17
TI  - The First-Principle Study on Tuning Optical Properties of MA(2)Z(4) by Cr 
      Replacement of Mo Atoms in MoSi(2)N(4).
LID - 10.3390/nano12162822 [doi]
LID - 2822
AB  - Recently, with the successful preparation of MoSi(2)N(4,) an emerging family of 
      two-dimensional (2D) layered materials has been predicted with a general formula 
      of MA(2)Z(4) (M: an early transition metal, A: Si or Ge and Z: N, P, or As). In 
      terms of this new type of 2D material, how to effectively tune its light 
      absorption properties is unclear. We systematically discuss the effects of 
      replacing Mo with Cr atoms on the lattice structure, energy bands, and light 
      absorption properties of 2D monolayer MoSi(2)N(4) using density functional theory 
      (DFT) and the Vienna Ab initio Simulation Package (VASP). Additionally, the 
      results show that the single replacement of the atom Cr has no significant effect 
      on the lattice structure of the outermost and sub-outer layers but plays a major 
      role in the accumulation of electrons. In addition, the 2D MoSi(2)N(4), 
      Mo(0.5)Cr(0.5)Si(2)N(4), and CrSi(2)N(4) all have effective electron-hole 
      separation properties. In the visible region, as the excited state increases, the 
      required excitation energy is higher and the corresponding wavelength of light is 
      shorter. It was found that the ultraviolet (UV)-visible spectra are red-shifted 
      when Cr atoms replace Mo atoms in MoSi(2)N(4); when Cr atoms and Mo atoms 
      coexist, the coupling between Cr atoms and Mo atoms achieves modulation of the 
      ultraviolet (UV)-visible spectra. Finally, we reveal that doping M-site atoms can 
      effectively tune the light absorption properties of MA(2)Z(4) materials. These 
      results provide a strategy for the design of new 2D materials with high 
      absorption properties.
FAU - Li, Yongsheng
AU  - Li Y
AD  - Center on Nano-Energy Research, Guangxi Key Laboratory for Relativistic 
      Astrophysics, School of Physical Science and Technology, Guangxi University, 
      Nanning 530004, China.
FAU - Li, Jiawei
AU  - Li J
AD  - Center on Nano-Energy Research, Guangxi Key Laboratory for Relativistic 
      Astrophysics, School of Physical Science and Technology, Guangxi University, 
      Nanning 530004, China.
FAU - Wan, Lingyu
AU  - Wan L
AUID- ORCID: 0000-0001-6366-8663
AD  - Center on Nano-Energy Research, Guangxi Key Laboratory for Relativistic 
      Astrophysics, School of Physical Science and Technology, Guangxi University, 
      Nanning 530004, China.
FAU - Li, Jiayu
AU  - Li J
AD  - Center on Nano-Energy Research, Guangxi Key Laboratory for Relativistic 
      Astrophysics, School of Physical Science and Technology, Guangxi University, 
      Nanning 530004, China.
FAU - Qu, Hang
AU  - Qu H
AD  - Center on Nano-Energy Research, Guangxi Key Laboratory for Relativistic 
      Astrophysics, School of Physical Science and Technology, Guangxi University, 
      Nanning 530004, China.
FAU - Ding, Cui
AU  - Ding C
AD  - Center on Nano-Energy Research, Guangxi Key Laboratory for Relativistic 
      Astrophysics, School of Physical Science and Technology, Guangxi University, 
      Nanning 530004, China.
FAU - Li, Mingyang
AU  - Li M
AD  - State Key Laboratory of Pollution Control and Resource Reuse, School of the 
      Environment, Nanjing University, Nanjing 210023, China.
FAU - Yu, Dan
AU  - Yu D
AD  - Center on Nano-Energy Research, Guangxi Key Laboratory for Relativistic 
      Astrophysics, School of Physical Science and Technology, Guangxi University, 
      Nanning 530004, China.
FAU - Fan, Kaidi
AU  - Fan K
AD  - Center on Nano-Energy Research, Guangxi Key Laboratory for Relativistic 
      Astrophysics, School of Physical Science and Technology, Guangxi University, 
      Nanning 530004, China.
FAU - Yao, Huilu
AU  - Yao H
AD  - Center on Nano-Energy Research, Guangxi Key Laboratory for Relativistic 
      Astrophysics, School of Physical Science and Technology, Guangxi University, 
      Nanning 530004, China.
LA  - eng
GR  - 2020JJA160133/Guangxi Natural Science Foundation project/
GR  - 2021YFA1201603/National Key R & D Project from Minister of Science and 
      Technology/
PT  - Journal Article
DEP - 20220817
PL  - Switzerland
TA  - Nanomaterials (Basel)
JT  - Nanomaterials (Basel, Switzerland)
JID - 101610216
PMC - PMC9415143
OTO - NOTNLM
OT  - first-principles
OT  - light absorption
OT  - two-dimensional material
OT  - ultraviolet (UV)-visible spectra
COIS- The authors declare no conflict of interest.
EDAT- 2022/08/27 06:00
MHDA- 2022/08/27 06:01
PMCR- 2022/08/17
CRDT- 2022/08/26 01:38
PHST- 2022/06/01 00:00 [received]
PHST- 2022/08/11 00:00 [revised]
PHST- 2022/08/14 00:00 [accepted]
PHST- 2022/08/26 01:38 [entrez]
PHST- 2022/08/27 06:00 [pubmed]
PHST- 2022/08/27 06:01 [medline]
PHST- 2022/08/17 00:00 [pmc-release]
AID - nano12162822 [pii]
AID - nanomaterials-12-02822 [pii]
AID - 10.3390/nano12162822 [doi]
PST - epublish
SO  - Nanomaterials (Basel). 2022 Aug 17;12(16):2822. doi: 10.3390/nano12162822.