Tuning electronic structure of monolayer InP3 in contact with graphene or Ni

Effect of a buffer layer and intrinsic in and P-vacancy

Zhongjun Li, Mingzhi Qian, Lingling Song, Liang Ma, Huaili Qiu, Xiao C Zeng

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Monolayer indium triphosphide (m-InP3), predicted theoretically to be a new 2D semiconducting material, exhibits a promising opportunity for applications in electronic and optoelectronic devices [N. H. Miao, et al., J. Am. Chem. Soc., 2017, 139, 11125-11131]. For these applications, excellent contact performance between m-InP3 and the electrodes is vital. In this work, by first-principles calculations, the electronic structures of m-InP3 in contact with graphene (G) and Ni are investigated and the contact characters are further tuned by inserting a buffer layer, e.g., a G or BN monolayer (m-BN) along with the introduction of intrinsic P- and In-vacancy defects. For m-InP3 in contact with G, inserting an m-BN can alter the contact character from an n-type to a p-type Schottky contact. This is consistent with the prediction of the Schottky-Mott rule, indicating that Fermi level pinning is removed in the interface. However, for the contact with Ni, if an m-BN or G is inserted into the interface, an n-type Ohmic contact is obtained, rather than the p-type Schottky one based on the Schottky-Mott rule. We attribute this inconsistency to the effect of electron transfer from m-BN or G to Ni, which leads to a decreased work function for Ni. Additionally, introducing In- and P-vacancy defects can reduce the Schottky barrier in the interfaces between m-InP3 and G or Ni. Moreover, if m-BN is inserted into these defect-containing interfaces, an n-type Ohmic contact could be achieved and dominate the contact character. Our results offer deeper insights into factors such as the Fermi level pinning on the band alignment of the interfaces between m-InP3 and G or Ni, and how the contact characters are improved by inserting a buffer layer along with the introduction of In- and P-vacancy defects.

Original languageEnglish (US)
Pages (from-to)1285-1293
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume21
Issue number3
DOIs
StatePublished - Jan 1 2019

Fingerprint

Graphite
Buffer layers
Vacancies
Electronic structure
Monolayers
graphene
Tuning
buffers
tuning
electronic structure
Defects
Ohmic contacts
electric contacts
Fermi level
defects
Indium
Optoelectronic devices
optoelectronic devices
indium
electron transfer

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Tuning electronic structure of monolayer InP3 in contact with graphene or Ni : Effect of a buffer layer and intrinsic in and P-vacancy. / Li, Zhongjun; Qian, Mingzhi; Song, Lingling; Ma, Liang; Qiu, Huaili; Zeng, Xiao C.

In: Physical Chemistry Chemical Physics, Vol. 21, No. 3, 01.01.2019, p. 1285-1293.

Research output: Contribution to journalArticle

@article{35b2a63aa19942f7b5d0c52eb9446277,
title = "Tuning electronic structure of monolayer InP3 in contact with graphene or Ni: Effect of a buffer layer and intrinsic in and P-vacancy",
abstract = "Monolayer indium triphosphide (m-InP3), predicted theoretically to be a new 2D semiconducting material, exhibits a promising opportunity for applications in electronic and optoelectronic devices [N. H. Miao, et al., J. Am. Chem. Soc., 2017, 139, 11125-11131]. For these applications, excellent contact performance between m-InP3 and the electrodes is vital. In this work, by first-principles calculations, the electronic structures of m-InP3 in contact with graphene (G) and Ni are investigated and the contact characters are further tuned by inserting a buffer layer, e.g., a G or BN monolayer (m-BN) along with the introduction of intrinsic P- and In-vacancy defects. For m-InP3 in contact with G, inserting an m-BN can alter the contact character from an n-type to a p-type Schottky contact. This is consistent with the prediction of the Schottky-Mott rule, indicating that Fermi level pinning is removed in the interface. However, for the contact with Ni, if an m-BN or G is inserted into the interface, an n-type Ohmic contact is obtained, rather than the p-type Schottky one based on the Schottky-Mott rule. We attribute this inconsistency to the effect of electron transfer from m-BN or G to Ni, which leads to a decreased work function for Ni. Additionally, introducing In- and P-vacancy defects can reduce the Schottky barrier in the interfaces between m-InP3 and G or Ni. Moreover, if m-BN is inserted into these defect-containing interfaces, an n-type Ohmic contact could be achieved and dominate the contact character. Our results offer deeper insights into factors such as the Fermi level pinning on the band alignment of the interfaces between m-InP3 and G or Ni, and how the contact characters are improved by inserting a buffer layer along with the introduction of In- and P-vacancy defects.",
author = "Zhongjun Li and Mingzhi Qian and Lingling Song and Liang Ma and Huaili Qiu and Zeng, {Xiao C}",
year = "2019",
month = "1",
day = "1",
doi = "10.1039/c8cp06478d",
language = "English (US)",
volume = "21",
pages = "1285--1293",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "3",

}

TY - JOUR

T1 - Tuning electronic structure of monolayer InP3 in contact with graphene or Ni

T2 - Effect of a buffer layer and intrinsic in and P-vacancy

AU - Li, Zhongjun

AU - Qian, Mingzhi

AU - Song, Lingling

AU - Ma, Liang

AU - Qiu, Huaili

AU - Zeng, Xiao C

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Monolayer indium triphosphide (m-InP3), predicted theoretically to be a new 2D semiconducting material, exhibits a promising opportunity for applications in electronic and optoelectronic devices [N. H. Miao, et al., J. Am. Chem. Soc., 2017, 139, 11125-11131]. For these applications, excellent contact performance between m-InP3 and the electrodes is vital. In this work, by first-principles calculations, the electronic structures of m-InP3 in contact with graphene (G) and Ni are investigated and the contact characters are further tuned by inserting a buffer layer, e.g., a G or BN monolayer (m-BN) along with the introduction of intrinsic P- and In-vacancy defects. For m-InP3 in contact with G, inserting an m-BN can alter the contact character from an n-type to a p-type Schottky contact. This is consistent with the prediction of the Schottky-Mott rule, indicating that Fermi level pinning is removed in the interface. However, for the contact with Ni, if an m-BN or G is inserted into the interface, an n-type Ohmic contact is obtained, rather than the p-type Schottky one based on the Schottky-Mott rule. We attribute this inconsistency to the effect of electron transfer from m-BN or G to Ni, which leads to a decreased work function for Ni. Additionally, introducing In- and P-vacancy defects can reduce the Schottky barrier in the interfaces between m-InP3 and G or Ni. Moreover, if m-BN is inserted into these defect-containing interfaces, an n-type Ohmic contact could be achieved and dominate the contact character. Our results offer deeper insights into factors such as the Fermi level pinning on the band alignment of the interfaces between m-InP3 and G or Ni, and how the contact characters are improved by inserting a buffer layer along with the introduction of In- and P-vacancy defects.

AB - Monolayer indium triphosphide (m-InP3), predicted theoretically to be a new 2D semiconducting material, exhibits a promising opportunity for applications in electronic and optoelectronic devices [N. H. Miao, et al., J. Am. Chem. Soc., 2017, 139, 11125-11131]. For these applications, excellent contact performance between m-InP3 and the electrodes is vital. In this work, by first-principles calculations, the electronic structures of m-InP3 in contact with graphene (G) and Ni are investigated and the contact characters are further tuned by inserting a buffer layer, e.g., a G or BN monolayer (m-BN) along with the introduction of intrinsic P- and In-vacancy defects. For m-InP3 in contact with G, inserting an m-BN can alter the contact character from an n-type to a p-type Schottky contact. This is consistent with the prediction of the Schottky-Mott rule, indicating that Fermi level pinning is removed in the interface. However, for the contact with Ni, if an m-BN or G is inserted into the interface, an n-type Ohmic contact is obtained, rather than the p-type Schottky one based on the Schottky-Mott rule. We attribute this inconsistency to the effect of electron transfer from m-BN or G to Ni, which leads to a decreased work function for Ni. Additionally, introducing In- and P-vacancy defects can reduce the Schottky barrier in the interfaces between m-InP3 and G or Ni. Moreover, if m-BN is inserted into these defect-containing interfaces, an n-type Ohmic contact could be achieved and dominate the contact character. Our results offer deeper insights into factors such as the Fermi level pinning on the band alignment of the interfaces between m-InP3 and G or Ni, and how the contact characters are improved by inserting a buffer layer along with the introduction of In- and P-vacancy defects.

UR - http://www.scopus.com/inward/record.url?scp=85060119603&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85060119603&partnerID=8YFLogxK

U2 - 10.1039/c8cp06478d

DO - 10.1039/c8cp06478d

M3 - Article

VL - 21

SP - 1285

EP - 1293

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 3

ER -