类石墨烯单层结构ZnO和GaN的压电特性对比研究

doi:10.15541/jim20200346

无机材料学报 ›› 2021, Vol. 36 ›› Issue (5): 492-496.DOI: 10.15541/jim20200346

所属专题：【虚拟专辑】计算材料

类石墨烯单层结构ZnO和GaN的压电特性对比研究

向晖¹^,²(), 全慧¹, 胡艺媛¹, 赵炜骞¹, 徐波²^,³, 殷江²

1.湖北理工学院数理学院, 黄石 435003
2.南京大学固体微结构物理国家重点实验室, 南京 210009
3.中国药科大学理学院, 南京 211198

收稿日期:2020-06-22 修回日期:2020-09-30 出版日期:2021-05-20 网络出版日期:2021-04-19
作者简介:向晖(1986-), 女, 副教授. E-mail:hxiang0717@163.com
基金资助:
南京大学固体微结构物理国家重点实验室开放课题(M32016);湖北理工学院人才引进项目(18xjz17R);湖北省大学生创新创业训练项目(S201910920041)

Piezoelectricity of Graphene-like Monolayer ZnO and GaN

XIANG Hui¹^,²(), QUAN Hui¹, HU Yiyuan¹, ZHAO Weiqian¹, XU Bo²^,³, YIN Jiang²

1. School of Mathematics and Physics, Hubei Polytechnic University, Huangshi 435003, China
2. National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China
3. School of Sciences, China Pharmaceutical University, Nanjing 211198, China

Received:2020-06-22 Revised:2020-09-30 Published:2021-05-20 Online:2021-04-19
About author:XIANG Hui(1986-), female, associate professor. E-mail:hxiang0717@163.com
Supported by:
Open Project of the State Key Laboratory of Solid Microstructure Physics, Nanjing University(M32016);Hubei Polytechnic University Talent Project(18xjz17R);Hubei Province University Student Innovation and Entrepreneurship Training Project(S201910920041)

摘要/Abstract

摘要：

本研究采用基于密度泛函理论的第一性原理计算了类石墨烯单层结构ZnO(g-ZnO) 和GaN(g-GaN)的力学、电学和压电性质, 重点研究了施加应变后原子坐标弛豫与否的Clamped-ion和Relaxed-ion两种模式的弹性刚度系数和压电张量。结果表明单层g-ZnO和g-GaN均具有半导体属性和较好的弹性。单层g-ZnO和g-GaN的压电系数分别约为9.4和2.2 pm·V^-1, 预测这类单层材料在极薄器件中可能具有压电效应, 且g-ZnO的压电性能更好。因此, 类石墨烯单层ZnO有望用于压力传感器、制动器、换能器及能量收集器等纳米尺度器件。

关键词: 压电, 弹性, 电子结构, ZnO, GaN, 类石墨烯单层

Abstract:

By employing density functional theory calculations, the mechanical, electronic and piezoelectric properties of graphene-like monolayers ZnO (g-ZnO) and GaN (g-GaN) were investigated. Elastic stiffness constants and piezoelectric tensors of monolayers g-ZnO and g-GaN using their Clamped-ion and Relaxed-ion components were mainly studied. Results indicate that these two graphene-like structures are semiconductors with excellent elasticity. The piezoelectric coefficient of monolayers g-ZnO and g-GaN are about 9.4 and 2.2 pm·V^-1, respectively, implying their piezoelectric effect in extremely thin film devices, especially the g-ZnO. The remarkable piezoelectricity of monolayer g-ZnO enables it a wide range of applications, such as mechanical stress sensors, actuators, transducer and energy harvesting devices.

Key words: piezoelectricity, elasticity, electronic structure, ZnO, GaN, graphene-like monolayer

中图分类号:

O482

向晖, 全慧, 胡艺媛, 赵炜骞, 徐波, 殷江. 类石墨烯单层结构ZnO和GaN的压电特性对比研究[J]. 无机材料学报, 2021, 36(5): 492-496.

XIANG Hui, QUAN Hui, HU Yiyuan, ZHAO Weiqian, XU Bo, YIN Jiang. Piezoelectricity of Graphene-like Monolayer ZnO and GaN[J]. Journal of Inorganic Materials, 2021, 36(5): 492-496.

图/表 6

图1 单层g-ZnO和g-GaN的晶体结构和声子谱

Fig. 1 Crystal structure and phonon spectra of monolayer g-ZnO and g-GaN The top view (a) and side view (b) of monolayers g-ZnO and g-GaN, where oxygen and nitrogen atoms are blue, while zinc and gallium atoms are gray. The axes and direction of piezoelectric polarization are labeled as P. The phonon dispersion calculations for monolayers g-ZnO (c) and g-GaN (d) are also depicted, respectivelyColorful figures are available on website

图2 单层g-ZnO(a)和g-GaN(b)的能带结构(Fermi能级设定为零)

Fig. 2 Band structures of monolayers g-ZnO (a) and g-GaN (b) The Fermi level is set at zeroColorful figures are available on website

表1 单层g-ZnO和g-GaN在Clamped-ion和Relaxed-ion模式的C11和C12 (N·m-1)(Δ= C11 - C12)及其与h-BN和Graphene的相应值比较

Table 1 Elastic stiffness constants C11 and C12 (N·m-1) of Clamped-ion and Relaxed-ion components for monolayers g-ZnO and g-GaN) against that of h-BN and graphene (Δ= C11 - C12)

Material	Clamped-ion			Relaxed-ion
Material	C₁₁	C₁₂	Δ	C₁₁	C₁₂	Δ
g-ZnO	109	35	75	86	57	29
g-GaN	157	37	120	135	58	77
h-BN^[6]	300	53	247	291	62	229
Graphene^[26]	-	-	-	358	60	298

图3 沿Armchair方向施加单轴应变时单层g-ZnO(a)和g-GaN(b)极化强度与应变强度的关系

Fig. 3 Monolayers g-ZnO (a) and g-GaN (b) polarization as a function of strain strength when applied uniaxial strain along the armchair direction

表2 单层g-ZnO和g-GaN在Clamped-ion和 Relaxed-ion模式的e11 (×10-10, C·m-1)和d11 (pm·V-1)值及其与纤锌矿体相ZnO和GaN、类石墨烯单层BN (h-BN)对比

Table 2 Calculated Clamped- and Relaxed-ion e11 (×10-10, C·m-1) and d11 (pm·V-1) of g-ZnO and g-GaN against piezoelectric coefficients of wurtzite bulk and graphene-like monolayer BN (h-BN)

Material	Clamped-ion		Relaxed-ion
Material	e₁₁	d₁₁	e₁₁	d₁₁
g-ZnO	1.7	2.3	2.7	9.4
g-GaN	2.4	2.0	1.7	2.2
Bulk ZnO^[2]	-	-	-	9.9 (d₃₃)
Bulk GaN^[27]	-	-	-	3.1 (d₃₃)
h-BN^[6]	3.7	1.5	1.4	0.6

图4 沿Armchair方向施加1%拉伸应变时单层g-ZnO(a)和g-GaN(b)的总态密度(TDOS)和分波态密度(PDOS)

Fig. 4 Total densities of states (TDOS) and partial DOS (PDOS) of monolayers g-ZnO (a) and g-GaN (b) under the conditions of 1% tensile strain along the armchair direction Colorful figures are available on website

参考文献 28

[1]	SAITO Y, TAKAO H, TANI T, et al. Lead-free piezoceramics. Nature, 2004,432(7013):84-87. DOI URL PMID
[2]	ZHAO M H, WANG Z L, MAO S X. Piezoelectric characterization of individual zinc oxide nanobelt probed by piezoresponse force microscope. Nano Letters, 2004,4(4):587-590.
[3]	WANG Z L. Nanostructures of zinc oxide. Materials Today, 2004,7(6):26-33.
[4]	WU W, WANG L, LI Y, et al. Piezoelectricity of single-atomic-layer MoS₂ for energy conversion and piezotronics. Nature, 2014,514:470. URL PMID
[5]	DAI M, WANG Z, WANG F, et al. Two-dimensional van der Waals materials with aligned in-plane polarization and large piezoelectric effect for self-powered piezoelectric sensors. Nano Letters, 2019,19(8):5410-5416. DOI URL PMID
[6]	DUERLOO K A N, ONG M T, REED E J. Intrinsic piezoelectricity in two-dimensional materials. The Journal of Physical Chemistry Letters, 2012,3(19):2871-2876.
[7]	LI W, LI J. Piezoelectricity in two-dimensional group-III monochalcogenides. Nano Research, 2015,8(12):3796-3802.
[8]	PRODHOMME P Y, BEYA-WAKATA A, BESTER G. Nonlinear piezoelectricity in wurtzite semiconductors. Physical Review B, 2013,88(12):121304.
[9]	JANOTTI A, VAN DE WALLE C G. Fundamentals of zinc oxide as a semiconductor. Reports on Progress in Physics, 2009,72(12):126501.
[10]	STRITE S, MORKOÇ H. GaN. AlN, and InN: a review. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena, 1992,10(4):1237-1266.
[11]	ZHANG J, WANG C, BOWEN C. Piezoelectric effects and electromechanical theories at the nanoscale. Nanoscale, 2014,6(22):13314-13327. URL PMID
[12]	ZHOU J, GU Y, FEI P,et al. Flexible piezotronic strain sensor. Nano Letters, 2008,8(9):3035-3040. DOI URL PMID
[13]	AGRAWAL R, ESPINOSA H D. Giant piezoelectric size effects in zinc oxide and gallium nitride nanowires: a first principles investigation. Nano Letters, 2011,11(2):786-790. DOI URL PMID
[14]	MOGULKOC A, MOGULKOC Y, MODARRESI M, et al. Electronic structure and optical properties of novel monolayer gallium nitride and boron phosphide heterobilayers. Physical Chemistry Chemical Physics, 2018,20:28124-28134. DOI URL PMID
[15]	TUSCHE C, MEYERHEIM H L, KIRSCHNER J. Observation of depolarized ZnO(0001) monolayers: formation of unreconstructed planar sheets. Physical Review Letters, 2007,99(2):026102. DOI URL PMID
[16]	TOPSAKAL M, CAHANGIROV S, BEKAROGLU E, et al. First-principles study of zinc oxide honeycomb structures. Physical Review B, 2009,80(23):235119.
[17]	SHU H, NIU X, DING X, et al. Effects of strain and surface modificaion on stability, electronic and optical properties of GaN monolayer. Applied Surface Science, 2019,479:475-481.
[18]	KRESSE G, FURTHMÜLLER J. Efficiency ofab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science, 1996,6(1):15-50.
[19]	KRESSE G, FURTHMüLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 1996,54(16):11169.
[20]	PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple. Physical Review Letters, 1996,77(18):3865. DOI URL PMID
[21]	VANDERBILT D. Berry-phase theory of proper piezoelectric response. Journal of Physics and Chemistry of Solids, 2000,61(2):147-151.
[22]	HEYD J, SCUSERIA G E, ERNZERHOF M. Hybrid functionals based on a screened Coulomb potential. The Journal of Chemical Physics, 2003,118(18):8207-8215.
[23]	HONG H K, JO J, HWANG D, et al. Atomic scale study on growth and heteroepitaxy of ZnO monolayer on graphene. Nano Letters, 2017,17:120-127. DOI URL PMID
[24]	PENG Q, LIANG C, JI W, et al. A first principles investigation of the mechanical properties of g-ZnO: the graphene-like hexagonal zinc oxide monolayer. Computational Materials Science, 2013,68:320-324.
[25]	PENG Q, LIANG C, JI W, et al. Mechanical properties of g-GaN: a first principles study. Applied Physics A, 2013,113(2):483-490.
[26]	WEI X, FRAGNEAUD B, MARIANETTI C A, et al. Nonlinear elastic behavior of graphene: ab initio calculations to continuum description. Physical Review B, 2009,80(20):205407.
[27]	LUENG C M, CHAN H L W, SURYA C, et al. Piezoelectric coefficient of aluminum nitride and gallium nitride. Journal of Applied Physics, 2000,88(9):5360-5363.
[28]	XU S, QIN Y, XU C, et al. Self-powered nanowire devices. Nature Nanotechnology, 2010,5(5):366-373. DOI URL PMID

类石墨烯单层结构ZnO和GaN的压电特性对比研究

Piezoelectricity of Graphene-like Monolayer ZnO and GaN

RichHTML

PDF (PC)

PDF (Mobile)

可视化

摘要/Abstract

引用本文

使用本文

图/表 6

参考文献 28

相关文章 15

编辑推荐

Metrics

本文评价

[1]	文志勤, 黄彬荣, 卢涛仪, 邹正光. 压力对PbTiO₃结构和热物性质影响的第一性原理研究[J]. 无机材料学报, 2022, 37(7): 787-794.
[2]	南博, 臧佳栋, 陆文龙, 杨廷旺, 张升伟, 张海波. 增材制造压电陶瓷研究进展[J]. 无机材料学报, 2022, 37(6): 585-595.
[3]	魏子钦, 夏翔, 李勤, 李国荣, 常江. 钛酸钡/硅酸钙复合生物活性压电陶瓷的制备及性能研究[J]. 无机材料学报, 2022, 37(6): 617-622.
[4]	田俊亭, 李晓兵, 丁伟艳, 聂生东, 梁柱. 软模板法制备高频超声换能器用1-3复合压电材料[J]. 无机材料学报, 2022, 37(5): 507-512.
[5]	王新健, 朱逸璇, 张鹏, 杨文龙, 王挺, 郇宇. (Ba_0.85Ca_0.15)(Ti_0.9Zr_0.1-_xSn_x)O₃无铅压电陶瓷的相结构与压电性能[J]. 无机材料学报, 2022, 37(5): 513-519.
[6]	刘凯, 孙策, 史玉升, 胡佳明, 张庆庆, 孙云飞, 章嵩, 涂溶, 闫春泽, 陈张伟, 黄尚宇, 孙华君. 增材制造压电陶瓷的现状与展望[J]. 无机材料学报, 2022, 37(3): 278-288.
[7]	焦志翔, 贾帆豪, 王永晨, 陈建国, 任伟, 程晋荣. 基于机器学习的BiFeO₃-PbTiO₃-BaTiO₃固溶体居里温度预测[J]. 无机材料学报, 2022, 37(12): 1321-1328.
[8]	刘鼎伟, 曾江涛, 郑嘹赢, 满振勇, 阮学政, 时雪, 李国荣. BiAlO₃掺杂PZT陶瓷的高压电性能和低电场应变滞后[J]. 无机材料学报, 2022, 37(12): 1365-1370.
[9]	黄田, 赵运超, 李琳琳. 压电半导体纳米材料在声动力疗法中的应用进展[J]. 无机材料学报, 2022, 37(11): 1170-1180.
[10]	张弦, 张策, 姜文君, 冯德强, 姚伟. 四元BiMnVO₅的合成、电子结构与可见光催化性能研究[J]. 无机材料学报, 2022, 37(1): 58-64.
[11]	董昌, 梁瑞虹, 周志勇, 董显林. Sm掺杂增强PZT基弛豫型铁电陶瓷压电性能研究[J]. 无机材料学报, 2021, 36(12): 1270-1276.
[12]	张清明, 朱敏, 周晓霞. CuO/ZnO复合电催化剂的制备及其还原CO₂制合成气[J]. 无机材料学报, 2021, 36(11): 1145-1153.
[13]	赵林艳, 刘阳思, 席晓丽, 马立文, 聂祚仁. 基于第一性原理计算的纳米氧化钨研究进展[J]. 无机材料学报, 2021, 36(11): 1125-1136.
[14]	赵宇鹏,贺勇,张敏,史俊杰. 新型二维Zr₂CO₂/InS异质结可见光催化产氢性能的第一性原理研究[J]. 无机材料学报, 2020, 35(9): 993-998.
[15]	张东硕,蔡昊,高凯茵,马子川. Zn₂SiO₄-ZnO-生物炭复合物的制备及其可见光催化H₂O₂降解甲硝唑[J]. 无机材料学报, 2020, 35(8): 923-930.