First-principle approach based bandgap engineering for cubic boron nitride doped with group IIA elements
Electronic properties of cubic boron nitride (c-BN) doped with group IIA elements were systematically investigated using the first principle calculation based on density functional theory. The electronic bandgap of c-BN was found to be narrowed when the impurity atom substituted either the B (IIA→B)...
Main Authors: | , , , , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
AIP Publishing LLC
2018-03-01
|
Series: | AIP Advances |
Online Access: | http://dx.doi.org/10.1063/1.5019955 |
id |
doaj-5199f32d130346b4b105f4dfcae19780 |
---|---|
record_format |
Article |
spelling |
doaj-5199f32d130346b4b105f4dfcae197802020-11-25T02:25:40ZengAIP Publishing LLCAIP Advances2158-32262018-03-0183035106035106-710.1063/1.5019955014803ADVFirst-principle approach based bandgap engineering for cubic boron nitride doped with group IIA elementsYubo Li0Pengtao Wang1Fei Hua2Shijie Zhan3Xiaozhi Wang4Jikui Luo5Hangsheng Yang6Key Laboratory of Micro-Nano Electronic Device and Smart System of Zhejiang Province, College of Information Science & Electronic Engineering, Zhejiang University, Hangzhou 310027, ChinaKey Laboratory of Micro-Nano Electronic Device and Smart System of Zhejiang Province, College of Information Science & Electronic Engineering, Zhejiang University, Hangzhou 310027, ChinaKey Laboratory of Micro-Nano Electronic Device and Smart System of Zhejiang Province, College of Information Science & Electronic Engineering, Zhejiang University, Hangzhou 310027, ChinaKey Laboratory of Micro-Nano Electronic Device and Smart System of Zhejiang Province, College of Information Science & Electronic Engineering, Zhejiang University, Hangzhou 310027, ChinaKey Laboratory of Micro-Nano Electronic Device and Smart System of Zhejiang Province, College of Information Science & Electronic Engineering, Zhejiang University, Hangzhou 310027, ChinaKey Laboratory of Micro-Nano Electronic Device and Smart System of Zhejiang Province, College of Information Science & Electronic Engineering, Zhejiang University, Hangzhou 310027, ChinaState Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, ChinaElectronic properties of cubic boron nitride (c-BN) doped with group IIA elements were systematically investigated using the first principle calculation based on density functional theory. The electronic bandgap of c-BN was found to be narrowed when the impurity atom substituted either the B (IIA→B) or the N (IIA→N) atom. For IIA→B, a shallow accept level degenerated into valence band (VB); while for IIA→N, a shallow donor level degenerated conduction band (CB). In the cases of IIBe→N and IIMg→N, deep donor levels were also induced. Moreover, a zigzag bandgap narrowing pattern was found, which is in consistent with the variation pattern of dopants’ radius of electron occupied outer s-orbital. From the view of formation energy, the substitution of B atom under N-rich conditions and the substitution of N atom under B-rich conditions were energetically favored. Our simulation results suggested that Mg and Ca are good candidates for p-type dopants, and Ca is the best candidate for n-type dopant.http://dx.doi.org/10.1063/1.5019955 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Yubo Li Pengtao Wang Fei Hua Shijie Zhan Xiaozhi Wang Jikui Luo Hangsheng Yang |
spellingShingle |
Yubo Li Pengtao Wang Fei Hua Shijie Zhan Xiaozhi Wang Jikui Luo Hangsheng Yang First-principle approach based bandgap engineering for cubic boron nitride doped with group IIA elements AIP Advances |
author_facet |
Yubo Li Pengtao Wang Fei Hua Shijie Zhan Xiaozhi Wang Jikui Luo Hangsheng Yang |
author_sort |
Yubo Li |
title |
First-principle approach based bandgap engineering for cubic boron nitride doped with group IIA elements |
title_short |
First-principle approach based bandgap engineering for cubic boron nitride doped with group IIA elements |
title_full |
First-principle approach based bandgap engineering for cubic boron nitride doped with group IIA elements |
title_fullStr |
First-principle approach based bandgap engineering for cubic boron nitride doped with group IIA elements |
title_full_unstemmed |
First-principle approach based bandgap engineering for cubic boron nitride doped with group IIA elements |
title_sort |
first-principle approach based bandgap engineering for cubic boron nitride doped with group iia elements |
publisher |
AIP Publishing LLC |
series |
AIP Advances |
issn |
2158-3226 |
publishDate |
2018-03-01 |
description |
Electronic properties of cubic boron nitride (c-BN) doped with group IIA elements were systematically investigated using the first principle calculation based on density functional theory. The electronic bandgap of c-BN was found to be narrowed when the impurity atom substituted either the B (IIA→B) or the N (IIA→N) atom. For IIA→B, a shallow accept level degenerated into valence band (VB); while for IIA→N, a shallow donor level degenerated conduction band (CB). In the cases of IIBe→N and IIMg→N, deep donor levels were also induced. Moreover, a zigzag bandgap narrowing pattern was found, which is in consistent with the variation pattern of dopants’ radius of electron occupied outer s-orbital. From the view of formation energy, the substitution of B atom under N-rich conditions and the substitution of N atom under B-rich conditions were energetically favored. Our simulation results suggested that Mg and Ca are good candidates for p-type dopants, and Ca is the best candidate for n-type dopant. |
url |
http://dx.doi.org/10.1063/1.5019955 |
work_keys_str_mv |
AT yuboli firstprincipleapproachbasedbandgapengineeringforcubicboronnitridedopedwithgroupiiaelements AT pengtaowang firstprincipleapproachbasedbandgapengineeringforcubicboronnitridedopedwithgroupiiaelements AT feihua firstprincipleapproachbasedbandgapengineeringforcubicboronnitridedopedwithgroupiiaelements AT shijiezhan firstprincipleapproachbasedbandgapengineeringforcubicboronnitridedopedwithgroupiiaelements AT xiaozhiwang firstprincipleapproachbasedbandgapengineeringforcubicboronnitridedopedwithgroupiiaelements AT jikuiluo firstprincipleapproachbasedbandgapengineeringforcubicboronnitridedopedwithgroupiiaelements AT hangshengyang firstprincipleapproachbasedbandgapengineeringforcubicboronnitridedopedwithgroupiiaelements |
_version_ |
1724850766560100352 |