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By performing the Density functional theory based first principle calculations, we investigate the effect of z-axial (compressive and tensile) strain on the electronic band structure and transport coefficients of Janus MoSSe monolayer. The unstrained Janus MoSSe monolayer is a direct band gap semiconductor having an energy gap of 1.63 eV. The electronic band structure is very sensitive to the application of z-axial strain. Because of which the electronic transport coefficients get modulated. We found out that z-axial tensile strain enhances the power factor of n-type Janus MoSSe monolayer, however no enhancement is predicted for p-type Janus MoSSe monolayer

Two dimensional (2D) chalcogenide monolayers have diversified applications in optoelectronics, piezotronics, sensors and energy harvesting. The group-IV tellurene monolayer is one such emerging material in the 2D family owing to its piezoelectric, thermoelectric and optoelectronic properties. In this paper, the mechanical and piezoelectric properties of 2D tellurene in centrosymmetric β and non-centrosymmetric β′ phases are investigated using density functional theory. β′-Te has shown a negative Poisson's ratio of −0.024 along the zigzag direction. Giant in-plane piezoelectric coefficients of −83.89 × 10−10 C m−1 and −42.58 × 10−10 C m−1 are observed for β′-Te under biaxial and uniaxial strains, respectively. The predicted values are remarkably higher, that is 23 and 12 times the piezoelectric coefficient of a MoS2 monolayer with biaxial and uniaxial strain in the zigzag direction, respectively. A large thermal expansion coefficient of tellurene is also estimated using quasi harmonic approximation. High piezoelectricity combined with exotic mechanical and thermal properties makes tellurene a very promising candidate in nanoelectronics.

The first-principles calculations based on Density Functional Theory are performed in order to investigate the effect of strain on the electronic structure and transport properties of the p-type GaS monolayer. Our calculations show that unstrained GaS monolayer is semiconducting in nature having an indirect energy band gap of 2.35 eV. The application of compressive or tensile strain modifies the electronic band structure and energy band gap which further modifies the electronic transport coefficients of GaS monolayers. The energy band gap of GaS monolayer increases (decreases) under the application of compressive (tensile) strain. The Seebeck coefficient of p-type GaS monolayer is increased by applying strain, giving rise to the increase in the power factor.

We investigate the effect of adsorbed gold atom on phonon dispersion curves of a graphene sheet and calculate various thermodynamic properties of pure and gold-adsorbed graphene using Ab initio density functional perturbation theory (DFPT). The phonon frequencies have been calculated using Vienna ab initio Simulation Package (VASP) software in combination with phonopy code in the harmonic approximation. The variation of concentration of gold has been simulated by placing one and two gold atoms on graphene sheets containing successively 8 C-atoms (G8) and 32 C-atoms (G32). From phonon dispersion curves, it is clear that the change in the phonon frequencies of graphene with 3.125% Au adsorbent (G32) is negligible as compared to 12.5% of Au adsorbent (G8). An increase in the variation of entropy as well as specific heat with temperature is also observed upon Au adsorption in both graphene sheets as compared to pure graphene. But reverse trend is observed for the case of variation of free energy with temperature. Here, it decreases upon Au adsorption.

Binding of four DNA nucleotide units with (ZnO)3 cluster in an aqueous phase has been investigated using density functional theory (DFT) and time dependent-density functional theory (TDDFT) method and the stability order for (ZnO)3-nucleobases/sugar/phosphate systems is predicted as phosphate > C > A > S > T ∼ G. The order of binding energy for (ZnO)3-nucleotide hybrid systems is observed to be (ZnO)3 + nuc-C ˃ (ZnO)3 + nuc-A ˃ (ZnO)3 + nuc-G ˃ (ZnO)3 + nuc-T. The binding of nucleotide units with the cluster has been explained on the basis of molecular electrostatic potential (MEP) plots, hydrogen bonding, glycosidic torsion angles, density of state (DOS) plots. The photophysical properties of (ZnO)3-nucleotide complexes have been studied using TDDFT approach. Among all (ZnO)3-nucleotide complexes, the absorption spectra of (ZnO)3 + nuc-A and (ZnO)3 + nuc-C complexes are seen to undergo red shift with respect to their bare nucleotide units that would be useful in the optical sensing of the respective nucleotides of DNA. It is interesting to note that binding of the nucleotide unit with the cluster makes it fluorescent, the study reports the fluorescence activity of (ZnO)3 + nuc-T complex.

Modeling of a graphene nanoribbon field effect transistor (GNRFET) as a frequency doubler has been extensively explored for developing future communication applications. For its analysis, different types of modifications are applied to the GNRFET model simulated in a Hewlett simulation program with an integrated circuit. The model is demonstrated for its frequency response and conversion gain. It uses an intrinsic GNRFET for frequency doubling which clearly shows a distortionless sinusoidal output at a peak frequency of 20.6 MHz for an applied input of 10.3 MHz. However, after applying doping at different fractions of 0.3%, 3% and 30% in the transistor model, signal decay appears at 30% doping fractions. Results are also shown for increasing the number of dimers (N), increasing the number of channels for conduction and the impact of changing the dielectric constant on the doubler model performance. It is found that as the channel width increases, an increase in the conversion gain from − 26.05 dB to − 20 dB results from an increase in N from 8 to 20 dimer lines. Further, if four graphene nanoribbon (GNR) channels are used in the doubler operation instead of one GNR channel, then a high conversion gain of − 16.47 dB as compared to − 26.05 dB for an individual GNR channel is also calculated. Regarding the impact of different dielectrics, it is revealed that, similar to a conventional transistor, a graphene transistor with a high-K-value dielectric presents the highest gain, but with a high distortion in the output signal. However, using a conventional silicon dioxide (SiO2) dielectric having a low K value gives lower conversion gain, but ideal frequency doubling in the output is attained.

Density Functional Theory (DFT) and Time Dependent (TD)-DFT studies predict substantial modifications in optical properties of Transition Metal Oxides (TMOs) of Ti, V and Zn by complexing them with conjugated polymer polythiophene (PTh). The TMO nanostructures were synthesized and their complexes with polymers were fabricated using a chemical oxidative polymerization method. Coating of the TMOs with PTh and the nano-dimensional nature of the samples was confirmed by various morphological investigations such as infrared (IR), X-ray diffractographs (XRD), High Resolution Transmission Electron Microscopy (HR-TEM) and field emission scanning electron microscopy (FE-SEM) techniques. The prepared samples were found to be a visible light driven photocatalyst. The sensitization of the complexes has been explained in terms of relative ordering of frontier orbitals of PTh and the TMO, and PTh qualified as an efficient photosensitizer for all three metal oxides on the basis of its electronic characteristics. Since the Highest Occupied Molecular Orbital (HOMO) of PTh lies well between the band gap of all three TMOs, the electron transfer from donor (PTh) to acceptor (TMO) is facilitated. The appreciable red shift in the absorption spectrum and decrease in the optical band gap calculated by Tauc's plot confirmed substantial reduction in the band gap of the formed complex in comparison to their bare counterparts. The isodensity plots established the PTh–TMO complexes as donor acceptor complexes and intermolecular charge transfer quantified the electron transfer from PTh (donor) to the TMOs (acceptor).

The Oxygen Evolution Reaction (OER) is one of the major roadblocks for electrocatalytic oxidation of water (water splitting) and for designing efficient metal-air batteries. Herein, we present a comprehensive study to design graphene based efficient electrocatalyst, modified by doping with main group elements Al, Si, P, S and co-doping with B and N, for OER using DFT computations. Four elementary steps in the OER reaction have been traced, free energy change for each elementary step was calculated considering thermodynamic corrections. Out of all the doped models, S doped graphene shows maximum efficiency that was further enhanced by adjusting the concentration of codopants B and N around the active dopant site. Our results show that synergy between codopants B and N and dopant S atom leads to high electrocatalytic efficiency of modified graphene towards OER and brings down the overpotential to as low as 0.44 V.

Graphene-based photodetectors have shown responsivities up to 10$^8$A/W and photoconductive gains up to 10$^{8}$ electrons per photon. These photodetectors rely on a highly absorbing layer in close proximity of graphene, which induces a shift of the graphene chemical potential upon absorption, hence modifying its channel resistance. However, due to the semi-metallic nature of graphene, the readout requires dark currents of hundreds of $\mu$A up to mA, leading to high power consumption needed for the device operation. Here we propose a novel approach for highly responsive graphene-based photodetectors with orders of magnitude lower dark current levels. A shift of the graphene chemical potential caused by light absorption in a layer of colloidal quantum dots, induces a variation of the current flowing across a metal-insulator-graphene diode structure. Owing to the low density of states of graphene near the neutrality point, the light-induced shift in chemical potential can be relatively large, dramatically changing the amount of current flowing across the insulating barrier, and giving rise to a novel type of gain mechanism. This readout requires dark currents of hundreds of nA up to few $\mu$A, orders of magnitude lower than other graphene-based photodetectors, while keeping responsivities of $\sim$70A/W in the infrared, almost two orders of magnitude higher compared to established germanium on silicon and indium gallium arsenide infrared photodetectors. This makes the device appealing for applications where high responsivity and low power consumption are required., Comment: 14 pages, 7 figures

Recent approaches to develop infrared photodetectors characterized by high sensitivities, broadband spectral coverage, easy integration with silicon electronics and low cost have been based on hybrid structures of transition metal dichalcogenides (TMDCs) and PbS colloidal quantum dots (CQDs). However, to date, such photodetectors have been reported with high sensitivity up to 1.5 $\mu$m. Here we extend the spectral coverage of this technology towards 2 $\mu$m demonstrating for the first time compelling performance with responsivities 1400 A/W at 1.8 $\mu$m with 1V bias and detectivities as high as $10^{12}$ Jones at room temperature. To do this we studied two TMDC materials as a carrier transport layer, tungsten disulfide (WS$_2$) and molybdenum disulfide (MoS$_2$) and demonstrate that WS$_2$ based hybrid photodetectors outperform those of MoS$_2$ due to a more adequate band alignment that favors carrier transfer from the CQDs., Comment: 24 pages including Supporting Information

Optical sensing in the mid- and long-wave infrared (MWIR, LWIR) is of paramount importance for a large spectrum of applications including environmental monitoring, gas sensing, hazard detection, food and product manufacturing inspection, and so forth. Yet, such applications to date are served by costly and complex epitaxially grown HgCdTe quantum-well and quantum-dot infrared photodetectors. The possibility of exploiting low-energy intraband transitions make colloidal quantum dots (CQD) an attractive low-cost alternative to expensive low bandgap materials for infrared applications. Unfortunately, fabrication of quantum dots exhibiting intraband absorption is technologically constrained by the requirement of controlled heavy doping, which has limited, so far, MWIR and LWIR CQD detectors to mercury-based materials. Here, we demonstrate intraband absorption and photodetection in heavily doped PbS colloidal quantum dots in the 5-9 µm range, beyond the PbS bulk band gap, with responsivities on the order of 10-4 A/W at 80 K. We have further developed a model based on quantum transport equations to understand the impact of electron population of the conduction band in the performance of intraband photodetectors and offer guidelines toward further performance improvement. I.R. acknowledges support from the Ministerio de Economiá , Industria y Competitividad of Spain via a Juan de la Cierva fellowship. The authors acknowledge financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement 725165), the Spanish Ministry of Economy and Competitiveness (MINECO), and the “Fondo Europeo de Desarrollo Regional” (FEDER) through Grant TEC2017- 88655-R. The authors also acknowledge financial support from Fundacio Privada Cellex, the program CERCA and from the Spanish Ministry of Economy and Competitiveness, through the “Severo Ochoa” Programme for Centres of Excellence in R&D (SEV-2015-0522). S.C. acknowledge support from a Marie Curie Standard European Fellowship (“NAROBAND”, H2020-MSCA-IF-2016-750600).

Adsorption of small gas molecules (such as CO, O2, NO and NO2) on pristine graphene (PG) and Li-adsorbed graphene (PG-Li) have been investigated using first principles methods within density functional theory (DFT). The adsorption energy, equilibrium graphene-molecule distance, density of states (DOS) and PDOS of small gas molecules adsorbed on PG and PG-Li have been calculated. We find that electronic properties of PG are sensitive to the adsorption of O2 and NO2 molecules while it remains insensitive to the adsorption of O2 and NO2 molecules. We also notice that PG-Li, with Li atom adsorbed on hollow site(H-site) of graphene, has a higher chemical reactivity towards the gas molecules as compared to PG and these molecules have higher adsorption energy on this surface. Simultaneous adsorption of Li at mixed sites has a higher chemical reactivity towards the NO/CO gas molecules and shows higher adsorption energy as compared to its adsorption at single site. Moreover, the strong interactions between PG-Li and the adsorbed molecules (as compared to PG and gas molecules) induce dramatic changes to the electronic properties of PG adsorbed with Li and make PG-Li a promising candidate as sensing material for CO, O2, NO and NO2 gases.

Integrated circuits based on complementary metal-oxide–semiconductors (CMOS) are at the heart of the technological revolution of the past 40 years, enabling compact and low-cost microelectronic circuits and imaging systems. However, the diversification of this platform into applications other than microcircuits and visible-light cameras has been impeded by the difficulty to combine semiconductors other than silicon with CMOS. Here, we report the monolithic integration of a CMOS integrated circuit with graphene, operating as a high-mobility phototransistor. We demonstrate a high-resolution, broadband image sensor and operate it as a digital camera that is sensitive to ultraviolet, visible and infrared light (300–2,000 nm). The demonstrated graphene–CMOS integration is pivotal for incorporating 2D materials into the next-generation microelectronics, sensor arrays, low-power integrated photonics and CMOS imaging systems covering visible, infrared and terahertz frequencies. Graphene–quantum dots on CMOS sensor offers broadband imaging.

To explore communication applications, a study towards achieving linearity in the I–V characteristics through increasing concentrations of Boron (B) / Nitrogen (N) doping on pristine graphene sheet is investigated. Individual B/N doping of 6.25, 12.50, 18.75 and 25% has been done in the same sub lattice using Density Functional Theory (DFT) along with Non Equilibrium Greens Function (NEGF) calculations. The modification in the electronic and transport properties of graphene sheet are also investigated. In comparison to the variation of band gap from 0.35 to 1.183 eV and 0.36 to 1.149 eV for B and N respectively, an insignificant variation in effective mass is reported. Apart from linearity, variation in conductance in doped structures is seen. B doping increases conductivity and yields ON current of 610 µA while N doping gives ON current of 310 µA for maximum doping concentrations. In this work, the sustained carrier mobility and high gain linear characteristics of doped graphene obtained will help to utilise a graphene channel for different communication device applications.

Flexible and transparent graphene photodetector technology allows non-invasive monitoring of vital signs., Wearable health and wellness trackers based on optical detection are promising candidates for public health uses due to their noninvasive tracking of vital health signs. However, so far, the use of rigid technologies hindered the ultimate performance and form factor of the wearable. Here, we demonstrate a new class of flexible and transparent wearables based on graphene sensitized with semiconducting quantum dots (GQD). We show several prototype wearable devices that are able to monitor vital health signs noninvasively, including heart rate, arterial oxygen saturation (SpO2), and respiratory rate. Operation with ambient light is demonstrated, offering low-power consumption. Moreover, using heterogeneous integration of a flexible ultraviolet (UV)–sensitive photodetector with a near-field communication circuit board allows wireless communication and power transfer between the photodetectors and a smartphone, offering battery-free operation. This technology paves the way toward seamlessly integrated wearables, and empowers the user through wireless probing of the UV index.

Colloidal quantum dot (CQD) light-emitting diodes (LEDs) deliver a compelling performance in the visible, yet infrared CQD LEDs underperform their visible-emitting counterparts, largely due to their low photoluminescence quantum efficiency. Here we employ a ternary blend of CQD thin film that comprises a binary host matrix that serves to electronically passivate as well as to cater for an efficient and balanced carrier supply to the emitting quantum dot species. In doing so, we report infrared PbS CQD LEDs with an external quantum efficiency of ~7.9% and a power conversion efficiency of ~9.3%, thanks to their very low density of trap states, on the order of 1014 cm−3, and very high photoluminescence quantum efficiency in electrically conductive quantum dot solids of more than 60%. When these blend devices operate as solar cells they deliver an open circuit voltage that approaches their radiative limit thanks to the synergistic effect of the reduced trap-state density and the density of state modification in the nanocomposite. PbS quantum dot ternary blends enable the realization of high-efficiency colloidal quantum dot infrared light-emitting diodes

The direct and selective introduction of hydroxyl group into aromatic compounds remains one of the challenging problems in oxidation chemistry. Keeping in view the reported reactivity of vanadium oxide in C–H activation of saturated hydrocarbons, the study explores the reactivity of neutral V4O10 cluster with benzene through rigorous computations performed within the formalism of density functional theory. Three possible reaction channels for the reactivity of V4O10 cluster with benzene have been deciphered, and comprehensive understanding of all possible mechanistic pathways has been obtained by analysis of all the intermediates and transition states encountered en route. The study provides promising evidence of direct abstraction of hydrogen by terminal oxygen of the cluster via three-centered transition state. The scan of potential energy surfaces for the reactivity of the cluster in its ground (singlet) and first excited (triplet) spin multiplicity states establishes two-state reactivity mechanisms. T...

The structural properties of neutral (CrO 3 ) 3 cluster and its ability to oxidise nitric oxide have been studied by employing exchange correlation functionals defined within the formalism of DFT in conjunction with 6-311+G(d)/effective core potentials basis set. The terminal oxygen atom of the Cr 3 O 9 cluster oxidises NO to NO 2 and reduces to one of the local isomer of Cr 3 O 8 . The Cr 3 O 8 cluster oxidises the second NO molecule again through one of its terminal oxygen atom and forms Cr 3 O 7 cluster. While the addition of next NO molecule to Cr 3 O 7 cluster results in its oxidation to NO 2 , resulting the Cr 3 O 6 cluster does not react further with NO. The reaction route has been investigated through IRC calculations, change in bond lengths, MEP surfaces, frontier molecular orbital analysis and change in free energy. Considering the fact that Cr 3 O 8 and Cr 3 O 7 clusters formed in the oxidation process are local minima isomers, their global minimum geometries have also been optimized to investigate the reactivity of global isomers of Cr 3 O 8 and Cr 3 O 7 clusters with NO.

Harnessing low energy photons is of paramount importance for multi-junction high efficiency solar cells as well as for thermo-photovoltaic applications. However, semiconductor absorbers with the bandgap lower than 0.8 eV have been limited to III-V (InGaAs) or IV (Ge) semiconductors that are characterized by high manufacturing costs and complicated lattice matching requirements in their growth and integration with higher bandgap cells. Here, we have developed solution processed low bandgap photovoltaic devices based on PbS colloidal quantum dots (CQDs) with a bandgap of 0.7 eV suited for both thermo-photovoltaics and low energy solar photon harvesting. By matching the spectral response of those cells to that of the infrared solar spectrum, we report a record high short circuit current (JSC) of 37 mA cm-2 under the full solar spectrum and 5.5 mA cm-2 when placed at the back of a silicon wafer resulting in power conversion efficiencies (PCEs) of 6.4% and 0.7%, respectively. Moreover, the device reached an above bandgap PCE of ∼6% as a thermo-photovoltaic cell recorded under a 1000 °C blackbody radiator.

Developing low-cost photovoltaic absorbers that can harvest the short-wave infrared (SWIR) part of the solar spectrum, which remains unharnessed by current Si-based and perovskite photovoltaic technologies, is a prerequisite for making high-efficiency, low-cost tandem solar cells. Here, infrared PbS colloidal quantum dot (CQD) solar cells employing a hybrid inorganic-organic ligand exchange process that results in an external quantum efficiency of 80% at 1.35 µm are reported, leading to a short-circuit current density of 34 mA cm-2 and a power conversion efficiency (PCE) up to 7.9%, which is a current record for SWIR CQD solar cells. When this cell is placed at the back of an MAPbI3 perovskite film, it delivers an extra 3.3% PCE by harnessing light beyond 750 nm.

Two-terminal tandem cell architectures are believed to be an effective way to further improve the power conversion efficiency in solution processed photovoltaics. To design an efficient tandem solar cell, two key issues need to be considered. First, subcells with well-matched currents and complementary absorption characteristics are a prerequisite for high efficiency. Second, identifying the appropriate intermediate layer (IML) to connect the subcells is necessary to minimize the optical and electronic losses. PbS colloidal quantum dots (CQDs) are a notable choice for the subcells due to their low cost, solution processability, and remarkable wide range band gap tunability. Single-layer graphene (Gr) has been proposed to be a promising IML due to its high transparency and conductivity. Here, as a proof of concept, we demonstrate a solution-processed, two-terminal PbS CQDs tandem solar cell employing chemical vapor deposited Gr as the IML. In doing so, we report a PbS CQD cell comprising subcells with band...

The power conversion efficiency of colloidal PbS-quantum-dot (QD)-based solar cells is significantly hampered by lower-than-expected open circuit voltage (VOC). The VOC deficit is considerably higher in QD-based solar cells compared to other types of existing solar cells due to in-gap trap-induced bulk recombination of photogenerated carriers. Here, this study reports a ligand exchange procedure based on a mixture of zinc iodide and 3-mercaptopropyonic acid to reduce the VOC deficit without compromising the high current density. This layer-by-layer solid state ligand exchange treatment enhances the photovoltaic performance from 6.62 to 9.92% with a significant improvement in VOC from 0.58 to 0.66 V. This study further employs optoelectronic characterization, X-ray photoelectron spectroscopy, and photoluminescence spectroscopy to understand the origin of VOC improvement. The mixed-ligand treatment reduces the sub-bandgap traps and significantly reduces bulk recombination in the devices.

Mercury telluride (HgTe) colloidal quantum dots (CQDs) have been developed as promising materials for the short and mid-wave infrared photodetection applications because of their low cost, solution processing, and size tunable absorption in the short wave and mid-infrared spectrum. However, the low mobility and poor photogain have limited the responsivity of HgTe CQD-based photodetectors to only tens of mA W-1 . Here, HgTe CQDs are integrated on a TiO2 encapsulated MoS2 transistor channel to form hybrid phototransistors with high responsivity of ≈106 A W-1 , the highest reported to date for HgTe QDs. By operating the phototransistor in the depletion regime enabled by the gate modulated current of MoS2 , the noise current is significantly suppressed, leading to an experimentally measured specific detectivity D* of ≈1012 Jones at a wavelength of 2 µm. This work demonstrates for the first time the potential of the hybrid 2D/QD detector technology in reaching out to wavelengths beyond 2 µm with compelling sensitivity.

The investigation of sub-nanosecond exciton dynamics in HgTe colloidal quantum dots using ultrafast transient absorption spectroscopy is reported. The transmittance change spectrum acquired immediately after pumping is dominated by a bleach blue-shifted by ∼200–300 nm from the photoluminescent emission band. Comparison with a tight-binding model of the electronic structure allows this feature to be attributed to the filling of band edge states. The form of the pump-induced transmittance transients is dependent on the excitation rate and the rate of sample stirring. For moderate pumping of stirred samples, the transmittance transients are well-described by a mono-exponential decay associated with biexciton recombination, with a lifetime of 49 ± 2 ps. For samples that are strongly-pumped or unstirred, the decay becomes bi-exponential in form, indicating that trap-related recombination has become significant. We also present a new analysis that enables fractional transmittance changes to be related to band edge occupation for samples with arbitrary optical density at the pump wavelength. This allows us to identify the occurrence of multiple exciton generation, which results in a quantum yield of 1.36 ± 0.04 for a photon energy equivalent to 3.1 times the band gap, in good agreement with the results of the model.

The performance of ZnO/PbS colloidal quantum dot (CQD)-based heterojunction solar cells is hindered by charge carrier recombination at the heterojunction interface. Reducing interfacial recombination can improve charge collection and the photocurrent of the device. Here we report the use of a mixed nanocrystal (MNC) buffer layer comprising zinc oxide nanocrystals and lead sulfide quantum dots at the respective heterojunction interface. Remote trap passivation of the PbS CQDs taking place within this MNC layer reduces interfacial recombination and electron back transfer which in turn improves charge collection efficiency. Upon the addition of the MNC layer, the overall power conversion efficiency increases from 9.11 to 10.16% and Short-circuit current density (JSC) increases from 23.54 to 25.23 mA/cm2. Optoelectronic characterization of the solar cells confirms that the effects underlying device improvement are reduced trap density and improved charge collection efficiency due to the presence of the MNC buffer layer.

To realize the full potential of colloidal quantum dot (CQD) based solar cells, it is important to address the issue of large open-circuit voltage (VOC) deficit which is a major roadblock in reaching higher efficiencies. The origin of the VOC deficit in these solar cells lies primarily in the presence of sub-bandgap trap states of the QDs. Here, we present a synergistic engineering framework to passivate these sub-bandgap states in PbS QDs through chemical surface passivation and remote passivation exploiting ligand and architecture engineering. In particular, we form bulk nanoheterojunctions (BNH) by mixing PbS QDs with ZnO nanocrystals in conjunction with mixed ligand treatments to passivate surface traps. We employ the mixed ligand system of zinc iodide and 3-mercatopropyonic acid to leverage the benefits of both organic and inorganic ligands for surface passivation and improved charge transport. This mixed ligand treatment in BNH architectures leads to record low VOC deficit for PbS QDs of 0.4–0.55 V compared to previously reported 0.6–0.8 V for the range of 1.1–1.35 eV bandgap PbS QDs.