Effect of Uniaxial Strain on Electronic Structure and Optical Properties of InN

doi:10.19596/j.cnki.1001-246x.7557

Abstract

Abstract: Effect of uniaxial strain on electronic structure and optical properties of zinc-blende structure of InN was investigated using first-principles based on density functional theory. It shows that both tensile and compressive strains make band gap of indium nitride decrease linearly. With increase of tensile strain, decrease amount of band gap increases; But with increase of compressive strain, decrease amount of band gap decreases. Between 4 eV and 12 eV, both tensile and compressive strains make absorption spectra of indium nitride red-shift. With increase of tensile strain, decrease amount of absorption spectra increases. But with increase of compressive strain, decrease amount of absorption spectra decreases. In same range of energy, refractive index and reflectivity of indium nitride increase with increase of tensile strain. But refractive index and reflectivity decrease with increase of compressive strain. As tensile strain is applied, peak value of energy loss increases. As compressive strain is applied, peak value of energy loss decreases. Electrical structure and optical properties of indium nitride can be controlled effectively by uniaxial strain.

Key words: InN, strain, electronic structure, optical properties

CLC Number:

WEN Shumin, YAO Shiwei, ZHAO Chunwang, WANG Xijun, HOU Qingyu. Effect of Uniaxial Strain on Electronic Structure and Optical Properties of InN[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(6): 722-730.

References

[1] WANG J, PU L, TANG G, et al. Electronic and structural characterization of InN heterostructures grown on β-LiGaO₂(001) substrates[J]. Vacuum, 2015, 119(15):106.
[2] LOBANOV D N, NOVIKOV A V, ANDREEV B A, et al. Features of InN growth by nitrogen-plasma-assisted MBE at different ratios of fluxes of group-Ⅲ and -V elements[J]. Semiconductors, 2016, 50(2):261.
[3] PETTINARI G, POLIMENI A, CAPIZZI M. Photoluminescence:A tool for investigating optical, electronic, and structural properties of semiconductors[M]//Semiconductor Research. Springer Berlin Heidelberg, 2012:125.
[4] WANG X, ZHANG G Z, XU Y, et al. Leakage current mechanism of InN-based metal-insulator-semiconductor structures with Al₂O₃ as dielectric layers[J]. Nanoscale Research Letters, 2016, 11(1):1.
[5] SHETTY A, KUMAR M, ROUL B, et al. InN quantum dot based infra-red photodetectors[J]. Journal of Nanoscience & Nanotechnology, 2016, 16(1):709.
[6] PENG Y, HAN G, WANG H, et al. InN/InGaN complementary heterojunction-enhanced tunneling field-effect transistor with enhanced subthreshold swing and tunneling current[J]. Superlattices & Microstructures, 2016, 93:144.
[7] GRAINE` R, CHEMAM R, GASMI F Z, et al. First principles calculations of structural, electronic and optical properties of InN compound[J]. International Journal of Modern Physics B, 2015, 29(5):405.
[8] TONG H, ZHANG J, LIU G, et al. Thermoelectric properties of lattice-matched AlInN alloy grown by metal organic chemical vapor deposition[J]. Applied Physics Letters, 2010, 97(11):112105.
[9] BARICK B K, RODRÍGUEZFERNÁNDEZ C, CANTARERO A, et al. Structural and electronic properties of InN nanowire network grown by vapor-liquid-solid method[J]. Aip Advances, 2015, 5(5):361.
[10] NAVARROCONTRERAS H, CARO M P, RODRÍGUEZ A G, et al. Growth and characterization of B-InN films on MgO:The key role of a B-GaN buffer layer in growing cubic InN[J]. Revista Mexicana De Fisica, 2012, 58(2):144.
[11] KAMIMURA J, RAMSTEINER M, JAHN U, et al. High-quality cubic and hexagonal InN crystals studied by micro-Raman scattering and electron backscatter diffraction[J]. Journal of Physics D Applied Physics, 2016, 49:15.
[12] TOGASHI R, THIEU Q T, MURAKAMI H, et al. High rate InN growth by two-step precursor generation hydride vapor phase epitaxy[J]. Journal of Crystal Growth, 2015, 422:15.
[13] KAMIMURA J, KISHINO K, KIKUCHI A. Growth of very large InN microcrystals by molecular beam epitaxy using epitaxial lateral overgrowth[J]. Journal of Applied Physics, 2015, 117(8):3967.
[14] SARWAR A T M G, CARNEVALE S D, KENT T F, et al. Molecular beam epitaxy of InN nanowires on Si[J]. Journal of Crystal Growth, 2015, 428:59.
[15] CALISKAN S, HAZAR F. First principles study on the spin unrestricted electronic structure properties of transition metal doped InN nanoribbons[J]. Superlattices & Microstructures, 2015, 84:170.
[16] DAHMANE F, TADJER A, DOUMI B, et al. First principles study of the electronic structures and magnetic properties of transition metal-doped cubic indium nitride[J]. Materials Science in Semiconductor Processing, 2014, 21:66.
[17] WU J, WALUKIEWICZ W, YU K M, et al. Unusual properties of the fundamental band gap of InN[J]. Applied Physics Letters, 2002,80(21):3967.
[18] YADAV S K, SADOWSKI T, RAMPRASAD R. Density functional theory study of Zn X, (X=O, S, Se, Te), under uniaxial strain[J]. Physical Review B Condensed Matter, 2010, 81(14):144.
[19] 董艳锋, 李英. 过渡金属掺杂GaN的电子结构和光学性质理论研究[J]. 计算物理, 2016, 33(4):490-498.
[20] 王广涛, 张琳, 张会平,等. BaTi₂Bi₂O的电子结构与磁性[J]. 计算物理, 2015,32(1):104-107.
[21] SEIDL A, GÖ A, RLING, et al. Generalized Kohn-Sham schemes and the band-gap problem[J]. Physical Review B Condensed Matter, 1996, 53(7):3764.
[22] LENTO J, NIEMINEN R M. Non-local screened-exchange calculations for defects in semiconductors:Vacancy in silicon[J]. Journal of Physics Condensed Matter, 2003, 15(25):4387.
[23] 吴木生, 徐波, 刘刚. 应变对单层二硫化钼能带影响的第一性原理研究[J]. 物理学报, 2012, 61(22):379.
[24] VURGAFTMAN I, MEYER J R, RAM-MOHAN L R. Band parameters for Ⅲ-V compound semiconductors and their alloys[J]. Journal of Applied Physics, 2001, 89.
[25] GRAINE R, CHEMAM R, GASMI F Z, et al. First principles calculations of structural, electronic and optical properties of InN compound[J]. International Journal of Modern Physics B, 2015, 29(5):405.
[26] CIMALLA V, KAISER U, CIMALLA I, et al. Cubic InN on-plane sapphire[J]. Superlattices & Microstructures, 2004, 36(4/6):487.
[27] HSIAO C L, LIU T W, WU C T, et al. High-phase-purity zinc-blende InN on r-plane sapphire substrate with controlled nitridation pretreatment[J]. Applied Physics Letters, 2008, 92(11):1914.
[28] BECHSTEDT F, FURTHMVLLER J, FERHAT M, et al. Energy gap and optical properties of In_x Ga_1-xN[J]. Physica Status Solidi, 2003, 195(3):628.
[29] KOTANI T, SCHILFGAARDE M V. All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method[J]. Solid State Communications, 2002, 121(9/10):461.
[30] BAGAYOKO D, FRANKLIN L, ZHAO G L. Predictions of electronic, structural, and elastic properties of cubic InN[J]. Journal of Applied Physics, 2004, 96(8):4297.
[31] 王静, 樊聪, 邓军权,等. 第一性原理计算Cu-Cr共掺AlN稀磁半导体[J]. 计算物理, 2016, 33(1):99-107.