Pressure-induced novel ZrN4 semiconductor materials with high dielectric constants : a first-principles study
In addition to Zr3N4 and ZrN2 compounds, zirconium nitrides with a rich family of phases always exhibit metal phases. By employing an evolutionary algorithm approach and first-principles calculations, we predicted seven novel semiconductor phases for the ZrN4 system at 0-150 GPa. Through calculating phonon dispersions, we identified four dynamically stable semiconductor structures under ambient pressure, namely, α-P1̄, β-P1̄, γ-P1̄, and β-P1 (with bandgaps of 1.03 eV, 1.10 eV, 2.33 eV, and 1.49 eV calculated using the HSE06 hybrid density functional, respectively). The calculated work functions and dielectric functions show that the four dynamically stable semiconductor structures are all high dielectric constant (high-k) materials, among which the β-P1̄ phase has the largest static dielectric constant (3.9 times that of SiO2). Furthermore, we explored band structures using the HSE06 functional and density of states (DOS) and the response of bandgaps to pressure using the PBE functional for the four new semiconductor configurations. The results show that the bandgap responses of the four structures exhibit significant differences when hydrostatic pressure is applied from 0 to 150 GPa.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2023 |
|---|---|
| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:25 |
|---|---|
| Enthalten in: |
Physical chemistry chemical physics : PCCP - 25(2023), 42 vom: 01. Nov., Seite 28727-28734 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Yao, Shaoting [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
|---|
| Anmerkungen: |
Date Revised 01.11.2023 published: Electronic Citation Status PubMed-not-MEDLINE |
|---|
| doi: |
10.1039/d3cp03949h |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM363427775 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM363427775 | ||
| 003 | DE-627 | ||
| 005 | 20231226093327.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231226s2023 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1039/d3cp03949h |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1211.xml |
| 035 | |a (DE-627)NLM363427775 | ||
| 035 | |a (NLM)37850232 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Yao, Shaoting |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Pressure-induced novel ZrN4 semiconductor materials with high dielectric constants |b a first-principles study |
| 264 | 1 | |c 2023 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Revised 01.11.2023 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a In addition to Zr3N4 and ZrN2 compounds, zirconium nitrides with a rich family of phases always exhibit metal phases. By employing an evolutionary algorithm approach and first-principles calculations, we predicted seven novel semiconductor phases for the ZrN4 system at 0-150 GPa. Through calculating phonon dispersions, we identified four dynamically stable semiconductor structures under ambient pressure, namely, α-P1̄, β-P1̄, γ-P1̄, and β-P1 (with bandgaps of 1.03 eV, 1.10 eV, 2.33 eV, and 1.49 eV calculated using the HSE06 hybrid density functional, respectively). The calculated work functions and dielectric functions show that the four dynamically stable semiconductor structures are all high dielectric constant (high-k) materials, among which the β-P1̄ phase has the largest static dielectric constant (3.9 times that of SiO2). Furthermore, we explored band structures using the HSE06 functional and density of states (DOS) and the response of bandgaps to pressure using the PBE functional for the four new semiconductor configurations. The results show that the bandgap responses of the four structures exhibit significant differences when hydrostatic pressure is applied from 0 to 150 GPa | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Li, Junzhao |e verfasserin |4 aut | |
| 700 | 1 | |a Huang, Le |e verfasserin |4 aut | |
| 700 | 1 | |a Xie, Xing |e verfasserin |4 aut | |
| 700 | 1 | |a Dong, Huafeng |e verfasserin |4 aut | |
| 700 | 1 | |a Long, Hui |e verfasserin |4 aut | |
| 700 | 1 | |a Zhang, Xin |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Fugen |e verfasserin |4 aut | |
| 700 | 1 | |a Mu, Zhongfei |e verfasserin |4 aut | |
| 700 | 1 | |a Wen, Minru |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Physical chemistry chemical physics : PCCP |d 1999 |g 25(2023), 42 vom: 01. Nov., Seite 28727-28734 |w (DE-627)NLM156018284 |x 1463-9084 |7 nnns |
| 773 | 1 | 8 | |g volume:25 |g year:2023 |g number:42 |g day:01 |g month:11 |g pages:28727-28734 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1039/d3cp03949h |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 25 |j 2023 |e 42 |b 01 |c 11 |h 28727-28734 | ||