PMID- 37039540
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20230427
LR  - 20230427
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 25
IP  - 16
DP  - 2023 Apr 26
TI  - Interfacial electronic properties between PtSe(2) and 2D metal electrodes: a 
      first-principles simulation.
PG  - 11545-11554
LID - 10.1039/d2cp05164h [doi]
AB  - Monolayer (ML) PtSe(2) is a two-dimensional (2D) semiconductor with a modest band 
      gap and high carrier mobility, and it is a promising 2D material for electronic 
      devices. Finding suitable metal electrodes is a key factor in fabricating 
      high-performance PtSe(2) field effect transistors (FETs). In this study, a series 
      of 2D metals, transition metal dichalcogenides (NbSe(2), TaS(2)), borophene, and 
      MXenes (V(2)C(OH)(2), V(2)CF(2), Nb(2)C(OH)(2), Nb(2)CF(2), Nb(2)CO(2), 
      Hf(2)C(OH)(2), Hf(2)CF(2)) were used as electrodes for FET fabrication. The 
      interfacial electronic properties of electrodes and PtSe(2) were studied in both 
      the vertical and lateral directions using the ab initio method. In the vertical 
      direction, PtSe(2) formed ohmic contacts with most of the 2D metals except for 
      Nb(2)CF(2) and Hf(2)CF(2). Specifically, in the cases of Nb(2)CF(2) and 
      Hf(2)CF(2), p- and n-type Schottky contacts were formed with Schottky barrier 
      heights (SBHs) of 0.48 eV and 0.02 eV, respectively. In the lateral direction, 
      PtSe(2) with contacting Hf(2)CF(2) and V(2)C(OH)(2) electrodes formed n-type 
      Schottky contacts with SBHs of 0.14 eV and 0.09 eV, respectively. In the cases of 
      TaS(2) and Nb(2)CF(2) electrodes, p-type Schottky contacts with SBHs of 0.35 eV 
      and 0.29 eV, respectively, were formed. Moreover, n-type ohmic contacts were 
      observed when Hf(2)C(OH)(2) and Nb(2)C(OH)(2) electrodes were applied, and p-type 
      ohmic contacts were formed when borophene, NbSe(2), Nb(2)CO(2), and V(2)CF(2) 
      electrodes were used. This work reports a systematic investigation of ML 
      PtSe(2)-2D metal interfaces and serves as a practical guide for selecting 
      electrode materials for PtSe(2) FETs.
FAU - Tian, Xinyue
AU  - Tian X
AUID- ORCID: 0000-0002-7790-3633
AD  - Shandong Key Laboratory of Medical Physics and Image Processing & Shandong 
      Provincial Engineering and Technical Center of Light Manipulations, School of 
      Physics and Electronics, Shandong Normal University, Jinan 250358, China. 
      ckwang@sdnu.edu.cn.
FAU - Zhang, Wenfei
AU  - Zhang W
AD  - Shandong Key Laboratory of Medical Physics and Image Processing & Shandong 
      Provincial Engineering and Technical Center of Light Manipulations, School of 
      Physics and Electronics, Shandong Normal University, Jinan 250358, China. 
      ckwang@sdnu.edu.cn.
FAU - Zhang, Guang-Ping
AU  - Zhang GP
AUID- ORCID: 0000-0001-7928-4146
AD  - Shandong Key Laboratory of Medical Physics and Image Processing & Shandong 
      Provincial Engineering and Technical Center of Light Manipulations, School of 
      Physics and Electronics, Shandong Normal University, Jinan 250358, China. 
      ckwang@sdnu.edu.cn.
FAU - Li, Zong-Liang
AU  - Li ZL
AUID- ORCID: 0000-0003-2519-924X
AD  - Shandong Key Laboratory of Medical Physics and Image Processing & Shandong 
      Provincial Engineering and Technical Center of Light Manipulations, School of 
      Physics and Electronics, Shandong Normal University, Jinan 250358, China. 
      ckwang@sdnu.edu.cn.
FAU - Wang, Chuan-Kui
AU  - Wang CK
AD  - Shandong Key Laboratory of Medical Physics and Image Processing & Shandong 
      Provincial Engineering and Technical Center of Light Manipulations, School of 
      Physics and Electronics, Shandong Normal University, Jinan 250358, China. 
      ckwang@sdnu.edu.cn.
FAU - Wang, Minglang
AU  - Wang M
AUID- ORCID: 0000-0003-0637-4671
AD  - Shandong Key Laboratory of Medical Physics and Image Processing & Shandong 
      Provincial Engineering and Technical Center of Light Manipulations, School of 
      Physics and Electronics, Shandong Normal University, Jinan 250358, China. 
      ckwang@sdnu.edu.cn.
LA  - eng
PT  - Journal Article
DEP - 20230426
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
SB  - IM
EDAT- 2023/04/12 06:00
MHDA- 2023/04/12 06:01
CRDT- 2023/04/11 09:13
PHST- 2023/04/12 06:01 [medline]
PHST- 2023/04/12 06:00 [pubmed]
PHST- 2023/04/11 09:13 [entrez]
AID - 10.1039/d2cp05164h [doi]
PST - epublish
SO  - Phys Chem Chem Phys. 2023 Apr 26;25(16):11545-11554. doi: 10.1039/d2cp05164h.