Defect tolerance is the tendency of a semiconductor to keep its properties despite the presence of crystallographic defects. Scientific understanding of the origin of defect tolerance is currently missing. Here we show that semiconductors with antibonding states at the top of the valence band are likely to be tolerant to defects. Theoretical calculations demonstrate that Cu3N with antibonding valence band maximum has shallow intrinsic defects and no surface states, in contrast to GaN with bonding valence band maximum. Experimental measurements indicate shallow native donors and acceptors in Cu3N thin films, leading to 10(16)-10(17) cm(-3) doping with either electrons or holes depending on the growth conditions. The experimentally measured bipolar doping and the solar-matched optical absorption onset (1.4 eV) make Cu3N a promising candidate absorber for photovoltaic and photoelectrochemical solar cells, despite the calculated indirect fundamental band gap (1.0 eV). These conclusions can be extended to other materials with antibonding character of the valence band, defining a class of defect-tolerant semiconductors for solar energy conversion applications.

Articles you may be interested inFull-band Monte Carlo simulation of high-energy carrier transport in single photon avalanche diodes with multiplication layers made of InP, InAlAs, and GaAs Monte Carlo study of kink effect in short-channel InAlAs/InGaAs high electron mobility transistors Ensemble Monte Carlo analysis of self-heating effects in graded heterojunction bipolar transistorsThe minority electron transport is crucial for the performances of heterojunction bipolar transistors ͑HBTs͒. Among the III-V semiconductors family, GaAsSb exhibits several advantages making it a serious candidate for the new generation of high speed HBTs. However, this alloy suffers from a lack of experimental studies. Properties such as electronic structure and charge carrier mobilities are of prime importance in theoretical device operation calculations. In this article, we investigate the minority electron mobilities by means of an ensemble Monte Carlo modeling including polar optical phonon-plasmon coupling through a self-consistent dielectric function. Realistic electronic structures are provided by a nonlocal empirical pseudopotential method. It is found that GaAs 0.50 Sb 0.50 does not show a mobility enhancement for very high acceptor doping levels unlike GaAs and Ga 0.47 In 0.53 As.

Abstract. In this paper, we present a comprehensive study of high efficiencies tandem solar cells monolithically grown on a silicon substrate using GaAsPN absorber layer. InGaAs(N) quantum dots and GaAsPN quantum wells have been grown recently on GaP/Si susbstrate for applications related to light emission. For photovoltaic applications, we consider the GaAsPN diluted nitride alloy as the top junction material due to both its perfect lattice matching with Si and ideal bandgap energy for current generation in association with the Si bottom cell. Numerical simulation of the top cell is performed. The effect of layer thicknesses and doping on the cell efficiency are evidenced. In these structures a tunnel junction (TJ) is needed to interconnect both the top and bottom sub-cells. We compare the simulated performances of different TJ structures and show that the GaP(n+)/Si(p+) TJ is promising to improve performances of the current-voltage characteristic.

International audienceIII-V/Si heterostructures are currently investigated for silicon photonics and solar energy conversion. In particular, dilute nitride alloy GaAsPN grown on a GaP/Si platform exhibits lattice match with Si and an optimal band gap configuration for tandem solar cell devices. However, monolithic "coherent" growth of the GaP thin layer on Si suffers from the nucleation of extended structural defects, which can hamper device operation as well as the GaP/Si interface level and through their propagation inside the overall heterostructure. However, the effect of such structural defects on optical and transport properties is actually not well understood in details. In this letter, we investigate the anti phase domains defect (also called inversion domains) by means of ab initio calculations giving insights into the alteration of optical and transport properties of GaP due to the defective GaP/Si interface

We present a study of the photo-excited charge carriers relaxation dynamics in polar semiconductors comparing calculations to pump probe experiments. Hot carrier densities in the 10 18 cm À3 range can easily be photo-generated using moderately intense optical excitations. This can lead to known phenomena, namely, hot phonon populations and the coupling of polar optical phonons with plasmon modes. However, these two phenomena can affect the hot carriers relaxation and have never been examined together. This is a problem for the theoretical study of future Hot Carrier Solar Cells, where the conditions allow both of these phenomena to occur. The charge carriers dynamics and the coupling of polar optical phonons with plasmon modes are treated by a Full Band Ensemble Monte Carlo simulation code featuring a self-consistent dielectric function. To take into consideration hot phonon populations and the subsequent phonon bottleneck for the carriers relaxation, the charge carriers simulation code is coupled to a phonon dedicated Ensemble Monte Carlo code. This enables for the first time an accurate study of both the charge carriers and phonon systems dynamics, the latter being most of the time overly simplified in previous studies. The present work explores to which extent the two aforementioned phenomena affect the photo-generated charge carriers relaxation in GaAs and can be easily adapted to other polar semiconductors.

The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies, providing information about tunneling, have already been conducted in the literature for metal-oxide interfaces. However, most of the time materials were assumed defect free. Oxygen vacancies being very common in oxides, their effect on band lineup is of prime importance in understanding electron tunneling in realistic materials and devices. This work explores the effect of oxygen vacancy and oxygen di-vacancy at the Al/SiO 2 interface on the band line up within Density Functional Theory using PBE0 hybrid exchange and correlation functional. It is found that the presence of defects at the interface, and their charge state, strongly alters the band line up.

Potentialities of density functional theory (DFT) based methodologies are explored for photovoltaic materials through the modeling of the structural and optoelectronic properties of semiconductor hybrid organic-inorganic perovskites and GaAs/GaP heterostructures. They show how the properties of these bulk materials, as well as atomistic relaxations, interfaces, and electronic band-lineups in small heterostructures, can be thoroughly investigated. Some limitations of available standard DFT codes are discussed. Recent improvements able to treat many-body effects or based on density-functional perturbation theory are also reviewed in the context of issues relevant to photovoltaic technologies.

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