Understanding Ti intermediate-band formation in partially inverse thiospinel MgIn2S4 through many-body approaches

被引：15
作者：
Aguilera, I. [1 ,2 ]
Palacios, Pablo [1 ,3 ]
Wahnon, P. [1 ,2 ]
机构：
[1] UPM, ETSI Telecomunicaci, Inst Energia Solar, E-28040 Madrid, Spain
[2] UPM, ETSI Telecomunicaci, Dpt Tecnol Especiales, E-28040 Madrid, Spain
[3] UPM, Dpt Fis & Quim Aplicadas Tecn Aeronaut, E-28040 Madrid, Spain
来源：
PHYSICAL REVIEW B | 2011年 / 84卷 / 11期
关键词：
ELECTRONIC-STRUCTURE CALCULATIONS; SPINEL COMPOUND MGIN2S4; PSEUDOPOTENTIALS; SEMICONDUCTORS; TRANSITIONS; SILICON; ENERGY;
D O I：
10.1103/PhysRevB.84.115106
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Indium atoms in octahedral sites are substituted by Ti atoms in spinel MgIn2S4, where d states of Ti form an intermediate band. However, the complex spinel structure of the host semiconductor requires a supercell study of the intermediate-band compound. Self-consistent many-body approaches are applied to the smaller cell of this material, starting from the static Coulomb-hole and screened-exchange approximation to the GW approach and then carrying out a perturbative GW calculation. We discuss the influence of many-body effects on the formation of the intermediate band through a comparison with density functional theory (DFT) and DFT + U. We find that both the self-consistent parameter-freemany-body and DFT + U + G(0)W(0) calculations indicate that only a totally occupied intermediate band can be formed by Ti in inverse MgIn2S4. This justifies the use of DFT + U + G(0)W(0) to treat the supercells, when the self-consistent GW is not affordable.
引用
收藏
页数：6
相关论文
共 46 条
[1]   Theoretical optoelectronic analysis of MgIn2S4 and CdIn2S4 thiospinels: Effect of transition-metal substitution in intermediate-band formation [J].
Aguilera, I. ;
Palacios, P. ;
Sanchez, K. ;
Wahnon, P. .
PHYSICAL REVIEW B, 2010, 81 (07)
[2]  
[Anonymous], Supplemental Material
[3]   Low temperature characterization of the photocurrent produced by two-photon transitions in a quantum dot intermediate band solar cell [J].
Antolin, E. ;
Marti, A. ;
Stanley, C. R. ;
Fanner, C. D. ;
Canovas, E. ;
Lopez, N. ;
Linares, P. G. ;
Luque, A. .
THIN SOLID FILMS, 2008, 516 (20) :6919-6923
[4]   PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].
BACHELET, GB ;
HAMANN, DR ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228
[5]   Fabrication and subband gap optical properties of silicon supersaturated with chalcogens by ion implantation and pulsed laser melting [J].
Bob, Brion P. ;
Kohno, Atsushi ;
Charnvanichborikarn, Supakit ;
Warrender, Jeffrey M. ;
Umezu, Ikurou ;
Tabbal, Malek ;
Williams, James S. ;
Aziz, Michael J. .
JOURNAL OF APPLIED PHYSICS, 2010, 107 (12)
[6]   Exchange and correlation effects in electronic excitations of Cu2O [J].
Bruneval, Fabien ;
Vast, Nathalie ;
Reining, Lucia ;
Izquierdo, M. ;
Sirotti, F. ;
Barrett, N. .
PHYSICAL REVIEW LETTERS, 2006, 97 (26)
[7]   Effect of self-consistency on quasiparticles in solids [J].
Bruneval, Fabien ;
Vast, Nathalie ;
Reining, Lucia .
PHYSICAL REVIEW B, 2006, 74 (04)
[8]   Linear response approach to the calculation of the effective interaction parameters in the LDA+U method [J].
Cococcioni, M ;
de Gironcoli, S .
PHYSICAL REVIEW B, 2005, 71 (03)
[9]   All-electron self-consistent GW approximation:: Application to Si, MnO, and NiO -: art. no. 126406 [J].
Faleev, SV ;
van Schilfgaarde, M ;
Kotani, T .
PHYSICAL REVIEW LETTERS, 2004, 93 (12) :126406-1
[10]   Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory [J].
Fuchs, M ;
Scheffler, M .
COMPUTER PHYSICS COMMUNICATIONS, 1999, 119 (01) :67-98
12345