First-Principles Study of Electronic and Optical Properties of BxGa1-xAs Alloy

Abstract

Abstract: First-principles calculations based on density functional theory are performed for zinc-blende B_xGa_1-xAs alloy with a special quasirandom structure (SQS) approach in a 64-atom supercell. Structural,electronic and optical properties of B_xGa_1-xAs alloy are comprehensively investigated under optimized geometry structures. It was found that calculated lattice constant slightly deviated from Vegard's law and significant bond length relaxation is shown. Calculated bowing parameters of energy gap are small (2.57 eV-5.01 eV) and are weakly composition-dependent. Finally,effects of boron composition on optical parameters including dielectric function, reflectivity,refractive index,absorption coefficient and energy loss function are analyzed in detail.

Key words: boron, first-principles, electronic structure, optical property

CLC Number:

YAN Yingce, WANG Yanlong, MA Huifang. First-Principles Study of Electronic and Optical Properties of B_xGa_1-xAs Alloy[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(2): 221-228.

References

[1] GEISZ J F,FRIEDMAN D J,OLSON J M,et al. BGaInAs alloys lattice matched to GaAs[J]. Appl Phys Lett,2000,76(11):1443-1445.
[2] GOTTSCHALCH V,LEIBIGERA G,BENNDORF G. MOVPE growth of B_xGa_1-xAs,B_xGa_1-x-yIn_yAs and B_xAl_1-xAs alloys on (001) GaAs[J]. J Cryst Growth,2003,248:468-473.
[3] WANG Q,REN X M,HUANG H,et al. Growth of B_xGa_1-xAs,B_xAl_1-xAs and B_xGa_1-x-yIn_yAs epilayers on (001) GaAs by low pressure metalorganic chemical vapor deposition[J]. Microelectron J,2009,40(1):87-91.
[4] WANG Q, JIA Z G, REN X M, et al. Effect of boron incorporation on the structural and photoluminescence properties of highly-strained In_xGa_1-xAs/GaAs multiple quantum wells[J]. AIP Adv, 2013,3(7):072111(1-13).
[5] HAMILA R,SAIDI F,MAAREF H,et al. Photoluminescence properties and high resolution X-ray diffraction investigation of BInGaAs/GaAs grown by the metalorganic vapour phase epitaxy method[J]. J Appl Phys,2012,112(6):063109(1-5).
[6] JIA Z G,WANG Q,REN X M,et al. LP-MOCVD growth of BGaAsSb thick layers and BGaAsSb/GaAs quantum well structures on GaAs (001) substrates[J]. Journal of Crystal Growth,2014,394:74-80.
[7] HAMILA R,SAIDI F,RODRIGUEZ P H,et al. Growth temperature effects on boron incorporation and optical properties of BGaAs/GaAs grown by MOCVD[J]. J Alloys Compd,2010,506(1):10-13.
[8] PTAK A J,BEATON D A,MASCARENHAS A. Growth of BGaAs by molecular-beam epitaxy and the effects of a bismuth surfactant[J]. J Cryst Growth,2012,351(1):122-125.
[9] PERDEW J P,ZUNGER A. Self-interaction correction to density-functional approximations for manyelectron systems[J]. Phys Rev B,1981,23(10):5048-5078.
[10] SEGALL M D,LINDAN P J D,PROBERT M J,et al. First-principles simulation:ideas,illustrations and the CASTEP code[J]. J Phys Condens Matter,2002,14(11):2717-2744.
[11] FURTHMULLER J,KACHELL P,BECHSTEDT F. Extreme softening of Vanderbilt pseudopotentials:General rules and case studies of first-row and d-electron elements[J]. Phys Rev B,2000,61(7):4576-4587.
[12] ZUNGER A,WEI S H,FERRIRA L G,et al. Special quasirandom structures[J]. Phys Rev Lett,1990, 65(3):353-356.
[13] SHIN D,Van de WALLE A,WANG Y,et al. First-principles study of ternary fcc solution phases from special quasirandom structures[J]. Phys Rev B,2007,76(14):144204(1-10).
[14] PEZOLD J V,DICK A,FRIAK M,et al. Generation and performance of special quasirandom structures for studying the elastic properties of random alloys:Application to Al-Ti[J]. Phys Rev B,2010,81(9):094203(1-7).
[15] VURGAFTMAN I,MEYER J R,RAM-MOHAN L R. Band parameters for III-V compound semiconductors and their alloys[J]. J Appl Phys,2001,89(11):5815-5865.
[16] WANG S Q,YE H Q. Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure[J]. Phys Rev B,2002,66(23):235111(1-7).
[17] HART G L W,ZUNGER A. Electronic structure of BAs and boride III-V alloys[J]. Phys Rev B,2000, 62(20):13522-13537.
[18] KOMSA H P,AROLA E,et al. Beryllium doping of GaAs and GaAsN studied from first principles[J]. Phys Rev B,2009,79(11):115208(1-9).
[19] CHEN A B,SHER A. Semiconductor alloys:Physics and material engineering[M]. New York:Plenum Press,1995. 67-86.
[20] WEI S H,ZUNGER A. Giant and composition-dependent optical bowing coefficient in GaAsN alloys[J]. Phys Rev Lett,1996,76(4):664-667.
[21] WEI S H,ZHANG S B,ZUNGER A. First-principles calculation of band offsets,optical bowings,and defects in CdS,CdSe,CdTe and their alloys[J]. J Appl Phys,2000,87(3):1304-1311.
[22] SURH M P,LOUIE S G,COHEN M L. Quasiparticle energies for cubic BN,BP,and BAs[J]. Phys Rev B,1991,43(11):9126-9132.
[23] SHAN W,WALUKIEWICZ W,WU J,et al. Band-gap bowing effects in B_xGa_1-xAs alloys[J]. J Appl Phys,2003,93(5):2696-2699.
[24] SAIDI F,HASSEN F,MAAREF H,et al. Optical study of B_xGa_1-xAs/GaAs epilayers[J]. Mater Sci Eng C,2006,26(2-3):236-239.
[25] ASPNES D E,STUDNA A A. Dielectric functions and optical parameters of Si,Ge,GaP,GaAs,GaSb, InP,InAs,and InSb from 1. 5 to 6. 0 eV[J]. Phys Rev B,1983,27(2):985-1009.
[26] SUN J,WANG H T,HE J L,et al. Ab initio investigations of optical properties of the high-pressure phases of ZnO[J]. Phys Rev B,2005,71(12):125132(1-5).

First-Principles Study of Electronic and Optical Properties of B_xGa_1-xAs Alloy

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